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ANALYTICONDISCOVERY-ZINC04260657

 MMsINC code: MMs00034675
Type: Neutral
Formula: C17H17N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1C2C(NC(=O)N(C2=O)c2cc(OC)ccc2)CC1
InChI:   InChI=1/C17H17N3O5S2/c1-25-12-5-2-4-11(10-12)20-16(21)15-13(18-17(20)22)7-8-19(15)27(23,24)14-6-3-9-26-14/h2-6,9-10,13,15H,7-8H2,1H3,(H,18,22)/t13-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=93.3616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.471 g/mol  logS: -3.93225  SlogP: 1.6447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138569  Sterimol/B1: 3.61806  Sterimol/B2: 5.29934  Sterimol/B3: 5.83456
  Sterimol/B4: 6.20395  Sterimol/L: 14.8379 
 
 Surface and Volume Properties
  Accessible surface: 588.206  Positive charged surface: 355.269  Negative charged surface: 232.938  Volume: 335.625
  Hydrophobic surface: 450.519  Hydrophilic surface: 137.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.