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ANALYTICONDISCOVERY-ZINC08297392

 MMsINC code: MMs00039800
Type: Neutral
Formula: C15H18N4O4S
SMILES:   S(=O)(=O)(NC1C2OCC(n3nnc(c3)-c3ccccc3)C2OC1)C
InChI:   InChI=1/C15H18N4O4S/c1-24(20,21)17-12-8-22-15-13(9-23-14(12)15)19-7-11(16-18-19)10-5-3-2-4-6-10/h2-7,12-15,17H,8-9H2,1H3/t12-,13-,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=66.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.399 g/mol  logS: -2.02179  SlogP: 0.2971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664365  Sterimol/B1: 2.78975  Sterimol/B2: 3.81249  Sterimol/B3: 4.43794
  Sterimol/B4: 6.4213  Sterimol/L: 17.2824 
 
 Surface and Volume Properties
  Accessible surface: 576.158  Positive charged surface: 328.191  Negative charged surface: 247.967  Volume: 303.125
  Hydrophobic surface: 411.802  Hydrophilic surface: 164.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.