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ENAMINE-ZINC06945411

 MMsINC code: MMs01715867
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1c2cc(NC(=O)CN3C(=O)C4C(CCCC4)C3=O)ccc2nc1SC
InChI:   InChI=1/C18H19N3O3S2/c1-25-18-20-13-7-6-10(8-14(13)26-18)19-15(22)9-21-16(23)11-4-2-3-5-12(11)17(21)24/h6-8,11-12H,2-5,9H2,1H3,(H,19,22)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=50.1201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -5.59373  SlogP: 3.1319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486499  Sterimol/B1: 3.15116  Sterimol/B2: 3.72016  Sterimol/B3: 4.51132
  Sterimol/B4: 6.67605  Sterimol/L: 19.1019 
 
 Surface and Volume Properties
  Accessible surface: 631.742  Positive charged surface: 365.653  Negative charged surface: 266.089  Volume: 340.875
  Hydrophobic surface: 451.873  Hydrophilic surface: 179.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.