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PUBCHEM-ZINC06452507

 MMsINC code: MMs03741276
Type: Neutral
Formula: C15H20N4O2S2
SMILES:   S1\C(=N/c2sccn2)\N(C)C(=O)C1CC(=O)NC1CCCCC1
InChI:   InChI=1/C15H20N4O2S2/c1-19-13(21)11(23-15(19)18-14-16-7-8-22-14)9-12(20)17-10-5-3-2-4-6-10/h7-8,10-11H,2-6,9H2,1H3,(H,17,20)/b18-15-/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.483 g/mol  logS: -4.15674  SlogP: 2.5434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330927  Sterimol/B1: 2.56526  Sterimol/B2: 2.92825  Sterimol/B3: 3.68625
  Sterimol/B4: 9.06215  Sterimol/L: 15.4991 
 
 Surface and Volume Properties
  Accessible surface: 591.576  Positive charged surface: 420.348  Negative charged surface: 171.228  Volume: 315.25
  Hydrophobic surface: 459.171  Hydrophilic surface: 132.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.