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NCID-ZINC01654700

 MMsINC code: MMs02293386
Type: Neutral
Formula: C26H27N3O7S
SMILES:   S(OCC1c2c3c(cccc3)c(N)cc2N(C1)C(=O)c1[nH]c2c(cc(OC)c(OC)c2OC
)c1)(=O)(=O)C
InChI:   InChI=1/C26H27N3O7S/c1-33-21-10-14-9-19(28-23(14)25(35-3)24(21)34-2)26(30)29-12-15(13-36-37(4,31)32)22-17-8-6-5-7-16(17)18(27)11-20(22)29/h5-11,15,28H,12-13,27H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.582 g/mol  logS: -5.86576  SlogP: 3.6493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489785  Sterimol/B1: 3.35146  Sterimol/B2: 3.50538  Sterimol/B3: 4.86959
  Sterimol/B4: 9.72655  Sterimol/L: 19.9489 
 
 Surface and Volume Properties
  Accessible surface: 764.486  Positive charged surface: 484.789  Negative charged surface: 262.633  Volume: 461.75
  Hydrophobic surface: 579.779  Hydrophilic surface: 184.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.