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ENAMINE-ZINC03268782

 MMsINC code: MMs01341229
Type: Neutral
Formula: C16H19N3O3S2
SMILES:   s1c2N=C(SC(C(=O)C)C(=O)NC)N(CC=C)C(=O)c2cc1CC
InChI:   InChI=1/C16H19N3O3S2/c1-5-7-19-15(22)11-8-10(6-2)23-14(11)18-16(19)24-12(9(3)20)13(21)17-4/h5,8,12H,1,6-7H2,2-4H3,(H,17,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=30.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.478 g/mol  logS: -4.62098  SlogP: 2.37657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11207  Sterimol/B1: 2.20148  Sterimol/B2: 2.46435  Sterimol/B3: 5.7755
  Sterimol/B4: 9.24846  Sterimol/L: 16.3605 
 
 Surface and Volume Properties
  Accessible surface: 608.984  Positive charged surface: 382.426  Negative charged surface: 226.558  Volume: 330.625
  Hydrophobic surface: 412.895  Hydrophilic surface: 196.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.