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CHEMDIV-ZINC04955451

 MMsINC code: MMs00973037
Type: Neutral
Formula: C14H18N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)CC)C)c1nc[nH]c1
InChI:   InChI=1/C14H18N4O3S/c1-3-11-4-6-12(7-5-11)17-13(19)9-18(2)22(20,21)14-8-15-10-16-14/h4-8,10H,3,9H2,1-2H3,(H,15,16)(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.389 g/mol  logS: -3.19949  SlogP: 1.23127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102963  Sterimol/B1: 3.63253  Sterimol/B2: 4.00624  Sterimol/B3: 4.06958
  Sterimol/B4: 5.95754  Sterimol/L: 14.902 
 
 Surface and Volume Properties
  Accessible surface: 549.168  Positive charged surface: 372.846  Negative charged surface: 176.323  Volume: 292.125
  Hydrophobic surface: 377.43  Hydrophilic surface: 171.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.