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CHEMDIV-ZINC04886038

 MMsINC code: MMs00961395
Type: Neutral
Formula: C20H15ClN2OS
SMILES:   Clc1ccc(N(C(=O)c2sc3nc4cc(ccc4cc3c2)C)C)cc1
InChI:   InChI=1/C20H15ClN2OS/c1-12-3-4-13-10-14-11-18(25-19(14)22-17(13)9-12)20(24)23(2)16-7-5-15(21)6-8-16/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.872 g/mol  logS: -7.46348  SlogP: 5.68792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00461958  Sterimol/B1: 2.42638  Sterimol/B2: 2.52227  Sterimol/B3: 2.73605
  Sterimol/B4: 5.37344  Sterimol/L: 20.8081 
 
 Surface and Volume Properties
  Accessible surface: 585.399  Positive charged surface: 279.446  Negative charged surface: 295.659  Volume: 329.375
  Hydrophobic surface: 530.315  Hydrophilic surface: 55.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.