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IFLAB-ZINC04941587

 MMsINC code: MMs02068753
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCOC)C1
InChI:   InChI=1/C16H18N4O3S/c1-23-8-7-17-15(21)16(22)18-14-12-9-24-10-13(12)19-20(14)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,17,21)(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -3.60811  SlogP: 1.853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634943  Sterimol/B1: 2.55499  Sterimol/B2: 4.62452  Sterimol/B3: 5.85173
  Sterimol/B4: 6.87471  Sterimol/L: 16.0789 
 
 Surface and Volume Properties
  Accessible surface: 603.794  Positive charged surface: 401.123  Negative charged surface: 202.671  Volume: 315.5
  Hydrophobic surface: 443.203  Hydrophilic surface: 160.591
 
 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.