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PUBCHEM-ZINC05950413

 MMsINC code: MMs03457140
Type: Neutral
Formula: C13H20N4O3S
SMILES:   s1cc(nc1C1N(CCC1)C(OC(C)(C)C)=O)C(=O)NN
InChI:   InChI=1/C13H20N4O3S/c1-13(2,3)20-12(19)17-6-4-5-9(17)11-15-8(7-21-11)10(18)16-14/h7,9H,4-6,14H2,1-3H3,(H,16,18)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.394 g/mol  logS: -2.12227  SlogP: 1.9141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125815  Sterimol/B1: 2.4696  Sterimol/B2: 3.65613  Sterimol/B3: 4.42083
  Sterimol/B4: 8.4109  Sterimol/L: 14.9108 
 
 Surface and Volume Properties
  Accessible surface: 552.039  Positive charged surface: 370.417  Negative charged surface: 181.622  Volume: 285
  Hydrophobic surface: 344.692  Hydrophilic surface: 207.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.