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ENAMINE-ZINC06098879

 MMsINC code: MMs01656220
Type: Neutral
Formula: C17H17ClN6OS
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1nnnn1-c1cc(ccc1C)C)C
InChI:   InChI=1/C17H17ClN6OS/c1-10-4-5-11(2)14(8-10)24-17(21-22-23-24)26-12(3)16(25)20-15-7-6-13(18)9-19-15/h4-9,12H,1-3H3,(H,19,20,25)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.883 g/mol  logS: -5.42191  SlogP: 3.44684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761243  Sterimol/B1: 2.07239  Sterimol/B2: 2.90042  Sterimol/B3: 5.49868
  Sterimol/B4: 8.59676  Sterimol/L: 17.6275 
 
 Surface and Volume Properties
  Accessible surface: 635.017  Positive charged surface: 322.93  Negative charged surface: 279.694  Volume: 343.125
  Hydrophobic surface: 514.506  Hydrophilic surface: 120.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.