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ENAMINE-ZINC03540201

 MMsINC code: MMs01498481
Type: Neutral
Formula: C15H18N4O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CC(=O)NCC1
InChI:   InChI=1/C15H18N4O2S/c20-12-8-19(6-5-16-12)7-11-17-14(21)13-9-3-1-2-4-10(9)22-15(13)18-11/h1-8H2,(H,16,20)(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.401 g/mol  logS: -3.46457  SlogP: 0.83204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404512  Sterimol/B1: 2.92611  Sterimol/B2: 3.81617  Sterimol/B3: 4.5157
  Sterimol/B4: 4.63267  Sterimol/L: 15.8719 
 
 Surface and Volume Properties
  Accessible surface: 524.51  Positive charged surface: 381.555  Negative charged surface: 142.954  Volume: 283.75
  Hydrophobic surface: 372.522  Hydrophilic surface: 151.988
 
 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.