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ENAMINE-ZINC03560116

MMsINC code: MMs01508511

Type: Neutral
Formula: C23H19NO4S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(Oc1cc2c(cc1)cccc2)=O)C
InChI:   InChI=1/C23H19NO4S/c1-29-13-12-20(24-21(25)18-8-4-5-9-19(18)22(24)26)23(27)28-17-11-10-15-6-2-3-7-16(15)14-17/h2-11,14,20H,12-13H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.0021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.474 g/mol  logS: -7.14676  SlogP: 4.1631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970072  Sterimol/B1: 2.31396  Sterimol/B2: 4.11594  Sterimol/B3: 4.43012
  Sterimol/B4: 10.4129  Sterimol/L: 16.991 
 
 Surface and Volume Properties
  Accessible surface: 668.715  Positive charged surface: 348.317  Negative charged surface: 311.033  Volume: 376.25
  Hydrophobic surface: 551.951  Hydrophilic surface: 116.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.