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ENAMINE-ZINC03440507

 MMsINC code: MMs01443762
Type: Neutral
Formula: C15H19N7O2S2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C(=O)N(CC)CC)CSc1nc([nH]n1)N
InChI:   InChI=1/C15H19N7O2S2/c1-4-22(5-2)13(24)10-7(3)9-11(23)17-8(18-12(9)26-10)6-25-15-19-14(16)20-21-15/h4-6H2,1-3H3,(H,17,18,23)(H3,16,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.496 g/mol  logS: -5.50301  SlogP: 1.80452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225298  Sterimol/B1: 2.08446  Sterimol/B2: 3.32689  Sterimol/B3: 4.71439
  Sterimol/B4: 7.2307  Sterimol/L: 20.0031 
 
 Surface and Volume Properties
  Accessible surface: 632.16  Positive charged surface: 415.051  Negative charged surface: 217.109  Volume: 337.25
  Hydrophobic surface: 292.2  Hydrophilic surface: 339.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.