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PUBCHEM-ZINC00325640

 MMsINC code: MMs02654775
Type: Neutral
Formula: C16H18N4O2S
SMILES:   s1ccnc1NC(=O)CN(CC=C)C(=O)NCc1ccccc1
InChI:   InChI=1/C16H18N4O2S/c1-2-9-20(12-14(21)19-15-17-8-10-23-15)16(22)18-11-13-6-4-3-5-7-13/h2-8,10H,1,9,11-12H2,(H,18,22)(H,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.412 g/mol  logS: -3.23027  SlogP: 2.7458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671128  Sterimol/B1: 2.097  Sterimol/B2: 2.43147  Sterimol/B3: 5.03152
  Sterimol/B4: 7.73426  Sterimol/L: 18.1383 
 
 Surface and Volume Properties
  Accessible surface: 598.129  Positive charged surface: 362.901  Negative charged surface: 235.229  Volume: 312
  Hydrophobic surface: 441.325  Hydrophilic surface: 156.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.