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CHEMDIV-ZINC06751808

 MMsINC code: MMs01014897
Type: Neutral
Formula: C14H18N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cccc(C)c1C)C)c1nc[nH]c1
InChI:   InChI=1/C14H18N4O3S/c1-10-5-4-6-12(11(10)2)17-13(19)8-18(3)22(20,21)14-7-15-9-16-14/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.389 g/mol  logS: -2.84474  SlogP: 1.28574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682276  Sterimol/B1: 3.2383  Sterimol/B2: 4.3186  Sterimol/B3: 4.86117
  Sterimol/B4: 4.8769  Sterimol/L: 14.3957 
 
 Surface and Volume Properties
  Accessible surface: 523.674  Positive charged surface: 340.544  Negative charged surface: 183.129  Volume: 288
  Hydrophobic surface: 378.6  Hydrophilic surface: 145.074
 
 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.