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ENAMINE-ZINC06087734

 MMsINC code: MMs01655960
Type: Neutral
Formula: C15H16N4O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)N1CCNC1=O)C2=O
InChI:   InChI=1/C15H16N4O3S/c20-11(19-6-5-16-15(19)22)7-18-8-17-13-12(14(18)21)9-3-1-2-4-10(9)23-13/h8H,1-7H2,(H,16,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.384 g/mol  logS: -3.47951  SlogP: 1.29424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538774  Sterimol/B1: 2.32182  Sterimol/B2: 3.54103  Sterimol/B3: 3.74553
  Sterimol/B4: 6.91152  Sterimol/L: 16.4013 
 
 Surface and Volume Properties
  Accessible surface: 534.347  Positive charged surface: 379.458  Negative charged surface: 154.889  Volume: 286.625
  Hydrophobic surface: 374.354  Hydrophilic surface: 159.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.