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ENAMINE-ZINC04516452

 MMsINC code: MMs01545264
Type: Neutral
Formula: C14H18N4O3S3
SMILES:   s1cccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1CC
InChI:   InChI=1/C14H18N4O3S3/c1-2-18-13(11-4-3-6-22-11)16-17-14(18)23-8-12(19)15-10-5-7-24(20,21)9-10/h3-4,6,10H,2,5,7-9H2,1H3,(H,15,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=43.9512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.521 g/mol  logS: -4.7703  SlogP: 1.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293096  Sterimol/B1: 2.49874  Sterimol/B2: 2.82975  Sterimol/B3: 4.46244
  Sterimol/B4: 6.88241  Sterimol/L: 19.8833 
 
 Surface and Volume Properties
  Accessible surface: 613.959  Positive charged surface: 334.471  Negative charged surface: 279.488  Volume: 323.875
  Hydrophobic surface: 407.437  Hydrophilic surface: 206.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.