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ENAMINE-ZINC05937163

 MMsINC code: MMs01646149
Type: Neutral
Formula: C14H22N4O3S3
SMILES:   s1cc(nc1N(C(=O)C)CC)CNC(=S)NC1(CCS(=O)(=O)C1)C
InChI:   InChI=1/C14H22N4O3S3/c1-4-18(10(2)19)13-16-11(8-23-13)7-15-12(22)17-14(3)5-6-24(20,21)9-14/h8H,4-7,9H2,1-3H3,(H2,15,17,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=94.9838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.553 g/mol  logS: -3.43282  SlogP: 1.3236  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500306  Sterimol/B1: 3.90774  Sterimol/B2: 4.09784  Sterimol/B3: 4.437
  Sterimol/B4: 5.51119  Sterimol/L: 17.4709 
 
 Surface and Volume Properties
  Accessible surface: 616.248  Positive charged surface: 354.09  Negative charged surface: 262.158  Volume: 336.625
  Hydrophobic surface: 385.403  Hydrophilic surface: 230.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.