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ENAMINE-ZINC03417723

 MMsINC code: MMs01429973
Type: Neutral
Formula: C18H25N3O2S2
SMILES:   s1c2N=C(SCC(=O)NC(C(C)C)C)N(CC=C)C(=O)c2cc1CC
InChI:   InChI=1/C18H25N3O2S2/c1-6-8-21-17(23)14-9-13(7-2)25-16(14)20-18(21)24-10-15(22)19-12(5)11(3)4/h6,9,11-12H,1,7-8,10H2,2-5H3,(H,19,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=37.3502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.549 g/mol  logS: -5.34023  SlogP: 3.83367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384719  Sterimol/B1: 2.23735  Sterimol/B2: 2.38221  Sterimol/B3: 4.13609
  Sterimol/B4: 10.4518  Sterimol/L: 18.1188 
 
 Surface and Volume Properties
  Accessible surface: 673.977  Positive charged surface: 420.972  Negative charged surface: 253.005  Volume: 363.625
  Hydrophobic surface: 441.045  Hydrophilic surface: 232.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.