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IBS-ZINC02095671

 MMsINC code: MMs01783487
Type: Neutral
Formula: C30H31NO7S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1ccc2c(OC(=O)C=C2c2ccc(OC)cc2)c1C)=O
)c1ccc(cc1)C
InChI:   InChI=1/C30H31NO7S/c1-6-19(3)28(31-39(34,35)23-13-7-18(2)8-14-23)30(33)37-26-16-15-24-25(17-27(32)38-29(24)20(26)4)21-9-11-22(36-5)12-10-21/h7-17,19,28,31H,6H2,1-5H3/t19-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.644 g/mol  logS: -8.45771  SlogP: 4.77863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049517  Sterimol/B1: 2.94945  Sterimol/B2: 4.00967  Sterimol/B3: 4.75275
  Sterimol/B4: 9.80435  Sterimol/L: 22.2257 
 
 Surface and Volume Properties
  Accessible surface: 830.362  Positive charged surface: 488.51  Negative charged surface: 341.852  Volume: 509
  Hydrophobic surface: 629.915  Hydrophilic surface: 200.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.