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ENAMINE-ZINC03521654

 MMsINC code: MMs01489394
Type: Neutral
Formula: C15H19N5O2S2
SMILES:   s1c(nnc1SC(C(=O)NC(=O)NCC)C)NCc1ccccc1
InChI:   InChI=1/C15H19N5O2S2/c1-3-16-13(22)18-12(21)10(2)23-15-20-19-14(24-15)17-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,17,19)(H2,16,18,21,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=25.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.482 g/mol  logS: -5.56611  SlogP: 2.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209491  Sterimol/B1: 2.55413  Sterimol/B2: 2.72201  Sterimol/B3: 4.68066
  Sterimol/B4: 5.35554  Sterimol/L: 23.3604 
 
 Surface and Volume Properties
  Accessible surface: 656.757  Positive charged surface: 379.938  Negative charged surface: 276.819  Volume: 329.375
  Hydrophobic surface: 418.289  Hydrophilic surface: 238.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.