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ENAMINE-ZINC02623700

 MMsINC code: MMs01257144
Type: Neutral
Formula: C16H19N3O4S2
SMILES:   s1c2c(nc1SCCCC(OC(C(=O)NC(=O)NC)C)=O)cccc2
InChI:   InChI=1/C16H19N3O4S2/c1-10(14(21)19-15(22)17-2)23-13(20)8-5-9-24-16-18-11-6-3-4-7-12(11)25-16/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,17,19,21,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=30.0948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.477 g/mol  logS: -4.9133  SlogP: 2.5559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0172956  Sterimol/B1: 2.25838  Sterimol/B2: 2.4306  Sterimol/B3: 4.53763
  Sterimol/B4: 5.85428  Sterimol/L: 23.9375 
 
 Surface and Volume Properties
  Accessible surface: 667.708  Positive charged surface: 409.227  Negative charged surface: 258.481  Volume: 337.875
  Hydrophobic surface: 437.293  Hydrophilic surface: 230.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.