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IBS-ZINC02091340

 MMsINC code: MMs01782339
Type: Neutral
Formula: C24H25N3O2S
SMILES:   S=C1N2C(Cc3c([nH]c4c3cccc4)C2c2ccc(OC)cc2)C(=O)N1CCCC
InChI:   InChI=1/C24H25N3O2S/c1-3-4-13-26-23(28)20-14-18-17-7-5-6-8-19(17)25-21(18)22(27(20)24(26)30)15-9-11-16(29-2)12-10-15/h5-12,20,22,25H,3-4,13-14H2,1-2H3/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -6.65747  SlogP: 4.51527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120411  Sterimol/B1: 3.51641  Sterimol/B2: 5.18036  Sterimol/B3: 5.35959
  Sterimol/B4: 8.48568  Sterimol/L: 18.1914 
 
 Surface and Volume Properties
  Accessible surface: 696.277  Positive charged surface: 437.793  Negative charged surface: 252.739  Volume: 404.5
  Hydrophobic surface: 555.182  Hydrophilic surface: 141.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.