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ENAMINE-ZINC05391644

 MMsINC code: MMs01609137
Type: Neutral
Formula: C17H17ClN6OS
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1nnnn1-c1c(cccc1C)C)C
InChI:   InChI=1/C17H17ClN6OS/c1-10-5-4-6-11(2)15(10)24-17(21-22-23-24)26-12(3)16(25)20-14-8-7-13(18)9-19-14/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)=114.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.883 g/mol  logS: -5.10846  SlogP: 3.44684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943903  Sterimol/B1: 2.47104  Sterimol/B2: 4.23189  Sterimol/B3: 5.70009
  Sterimol/B4: 6.57327  Sterimol/L: 17.5997 
 
 Surface and Volume Properties
  Accessible surface: 621.469  Positive charged surface: 305.163  Negative charged surface: 283.882  Volume: 345
  Hydrophobic surface: 506.843  Hydrophilic surface: 114.626
 
 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.