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KEYORGANICS-ZINC01394463

 MMsINC code: MMs02102114
Type: Neutral
Formula: C18H17ClN4S
SMILES:   ClC=1C(=Nc2n(nc(c2)-c2sccc2-n2c(ccc2C)C)C=1C)C
InChI:   InChI=1/C18H17ClN4S/c1-10-5-6-11(2)22(10)15-7-8-24-18(15)14-9-16-20-12(3)17(19)13(4)23(16)21-14/h5-9H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.881 g/mol  logS: -4.85319  SlogP: 5.66134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169361  Sterimol/B1: 2.11263  Sterimol/B2: 4.11166  Sterimol/B3: 6.39995
  Sterimol/B4: 7.19106  Sterimol/L: 14.0284 
 
 Surface and Volume Properties
  Accessible surface: 564.143  Positive charged surface: 287.717  Negative charged surface: 276.425  Volume: 330
  Hydrophobic surface: 537.171  Hydrophilic surface: 26.972
 
 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.