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IFLAB-ZINC04941578

 MMsINC code: MMs02068747
Type: Neutral
Formula: C16H18N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCC)C1
InChI:   InChI=1/C16H18N4O2S/c1-2-8-17-15(21)16(22)18-14-12-9-23-10-13(12)19-20(14)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,21)(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.412 g/mol  logS: -3.99445  SlogP: 2.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416086  Sterimol/B1: 2.95737  Sterimol/B2: 3.38829  Sterimol/B3: 5.39142
  Sterimol/B4: 7.75783  Sterimol/L: 15.9412 
 
 Surface and Volume Properties
  Accessible surface: 589.401  Positive charged surface: 359.806  Negative charged surface: 229.594  Volume: 308.625
  Hydrophobic surface: 409.521  Hydrophilic surface: 179.88
 
 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.