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ENAMINE-ZINC03425803

 MMsINC code: MMs01434379
Type: Neutral
Formula: C16H21N5OS
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C16H21N5OS/c1-11(7-8-12-5-3-2-4-6-12)19-15(22)10-23-16-20-13(17)9-14(18)21-16/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)(H4,17,18,20,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=10.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.444 g/mol  logS: -4.50608  SlogP: 1.87057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454382  Sterimol/B1: 2.12279  Sterimol/B2: 2.47306  Sterimol/B3: 4.59981
  Sterimol/B4: 8.26625  Sterimol/L: 19.0008 
 
 Surface and Volume Properties
  Accessible surface: 627.074  Positive charged surface: 406.122  Negative charged surface: 220.952  Volume: 319.5
  Hydrophobic surface: 351.588  Hydrophilic surface: 275.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.