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ENAMINE-ZINC03436625

 MMsINC code: MMs01441057
Type: Neutral
Formula: C17H15ClN4OS2
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1ncnc2sc3CCCc3c12)C
InChI:   InChI=1/C17H15ClN4OS2/c1-9(15(23)22-13-6-5-10(18)7-19-13)24-16-14-11-3-2-4-12(11)25-17(14)21-8-20-16/h5-9H,2-4H2,1H3,(H,19,22,23)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=90.5655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.919 g/mol  logS: -6.56997  SlogP: 4.34764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328927  Sterimol/B1: 2.41009  Sterimol/B2: 3.8978  Sterimol/B3: 4.21757
  Sterimol/B4: 7.23511  Sterimol/L: 17.9268 
 
 Surface and Volume Properties
  Accessible surface: 617.809  Positive charged surface: 359.894  Negative charged surface: 252.099  Volume: 334.5
  Hydrophobic surface: 466.774  Hydrophilic surface: 151.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.