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IFLAB-ZINC02723145

 MMsINC code: MMs02002386
Type: Neutral
Formula: C19H18ClN3O3S
SMILES:   Clc1cc(NC(=O)CSc2nccn2-c2cc(OC)ccc2)c(OC)cc1
InChI:   InChI=1/C19H18ClN3O3S/c1-25-15-5-3-4-14(11-15)23-9-8-21-19(23)27-12-18(24)22-16-10-13(20)6-7-17(16)26-2/h3-11H,12H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.89 g/mol  logS: -6.16159  SlogP: 4.2737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438562  Sterimol/B1: 2.26682  Sterimol/B2: 4.49323  Sterimol/B3: 5.06606
  Sterimol/B4: 8.2058  Sterimol/L: 18.999 
 
 Surface and Volume Properties
  Accessible surface: 676.094  Positive charged surface: 431.021  Negative charged surface: 245.073  Volume: 361.125
  Hydrophobic surface: 566.209  Hydrophilic surface: 109.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.