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ENAMINE-ZINC04516509

 MMsINC code: MMs01545276
Type: Neutral
Formula: C15H20N4O3S3
SMILES:   s1cccc1-c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1CC
InChI:   InChI=1/C15H20N4O3S3/c1-3-19-14(12-5-4-7-23-12)16-17-15(19)24-9-13(20)18(2)11-6-8-25(21,22)10-11/h4-5,7,11H,3,6,8-10H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=55.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.548 g/mol  logS: -4.66431  SlogP: 2.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302573  Sterimol/B1: 2.47461  Sterimol/B2: 2.78096  Sterimol/B3: 4.27775
  Sterimol/B4: 6.96504  Sterimol/L: 20.2735 
 
 Surface and Volume Properties
  Accessible surface: 624.521  Positive charged surface: 343.86  Negative charged surface: 280.661  Volume: 342.375
  Hydrophobic surface: 431.207  Hydrophilic surface: 193.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.