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ENAMINE-ZINC03472223

 MMsINC code: MMs01461746
Type: Neutral
Formula: C17H22ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N2CC(CC(C2)C)C)n1N
InChI:   InChI=1/C17H22ClN5OS/c1-11-6-12(2)9-22(8-11)15(24)10-25-17-21-20-16(23(17)19)13-4-3-5-14(18)7-13/h3-5,7,11-12H,6,8-10,19H2,1-2H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=80.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.916 g/mol  logS: -6.23067  SlogP: 2.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305137  Sterimol/B1: 1.969  Sterimol/B2: 3.38971  Sterimol/B3: 3.81005
  Sterimol/B4: 7.04042  Sterimol/L: 18.6265 
 
 Surface and Volume Properties
  Accessible surface: 631.506  Positive charged surface: 360.576  Negative charged surface: 270.931  Volume: 345.5
  Hydrophobic surface: 440.105  Hydrophilic surface: 191.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.