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ENAMINE-ZINC03536181

 MMsINC code: MMs01496230
Type: Neutral
Formula: C13H17N5O3S
SMILES:   S(CC(=O)NC(=O)c1n(ccc1)C)C1=NNC(=O)N1CCC
InChI:   InChI=1/C13H17N5O3S/c1-3-6-18-12(21)15-16-13(18)22-8-10(19)14-11(20)9-5-4-7-17(9)2/h4-5,7H,3,6,8H2,1-2H3,(H,15,21)(H,14,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.377 g/mol  logS: -2.63593  SlogP: 1.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164554  Sterimol/B1: 2.13031  Sterimol/B2: 2.43444  Sterimol/B3: 3.15557
  Sterimol/B4: 7.64585  Sterimol/L: 17.7799 
 
 Surface and Volume Properties
  Accessible surface: 577.338  Positive charged surface: 366.694  Negative charged surface: 210.644  Volume: 288
  Hydrophobic surface: 325.117  Hydrophilic surface: 252.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.