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KEYORGANICS-ZINC04003049

 MMsINC code: MMs02115705
Type: Neutral
Formula: C18H11Cl2N3OS
SMILES:   Clc1cc(ccc1Cl)-c1n2c(nc1)C(NC(=O)c1sccc1)=CC=C2
InChI:   InChI=1/C18H11Cl2N3OS/c19-12-6-5-11(9-13(12)20)15-10-21-17-14(3-1-7-23(15)17)22-18(24)16-4-2-8-25-16/h1-10H,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.278 g/mol  logS: -6.29217  SlogP: 5.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028456  Sterimol/B1: 2.52369  Sterimol/B2: 3.15266  Sterimol/B3: 3.60121
  Sterimol/B4: 7.04498  Sterimol/L: 19.308 
 
 Surface and Volume Properties
  Accessible surface: 597.23  Positive charged surface: 235.372  Negative charged surface: 361.858  Volume: 325.5
  Hydrophobic surface: 541.211  Hydrophilic surface: 56.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.