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ENAMINE-ZINC02626128

 MMsINC code: MMs01258873
Type: Neutral
Formula: C19H13ClN4OS2
SMILES:   Clc1ccc(nc1)NC(=O)CSc1ncnc2sc(cc12)-c1ccccc1
InChI:   InChI=1/C19H13ClN4OS2/c20-13-6-7-16(21-9-13)24-17(25)10-26-18-14-8-15(12-4-2-1-3-5-12)27-19(14)23-11-22-18/h1-9,11H,10H2,(H,21,24,25)

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Potential Energy
Epot(MMFF94)=79.0407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.925 g/mol  logS: -8.06435  SlogP: 5.1375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00165689  Sterimol/B1: 2.3107  Sterimol/B2: 2.43875  Sterimol/B3: 2.84915
  Sterimol/B4: 9.10294  Sterimol/L: 20.7152 
 
 Surface and Volume Properties
  Accessible surface: 662.528  Positive charged surface: 333.873  Negative charged surface: 322.765  Volume: 354.75
  Hydrophobic surface: 500.468  Hydrophilic surface: 162.06
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.