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ANALYTICONDISCOVERY-ZINC05398487

 MMsINC code: MMs00036183
Type: Neutral
Formula: C16H23N3O7S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)C)CC1C(=O)NC(C(OC)=O)C)c1ccccc1
InChI:   InChI=1/C16H23N3O7S2/c1-12(16(21)26-2)17-15(20)14-11-18(27(3,22)23)9-10-19(14)28(24,25)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,20)/t12-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=100.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.506 g/mol  logS: -2.23927  SlogP: -1.0012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165496  Sterimol/B1: 2.23806  Sterimol/B2: 5.94628  Sterimol/B3: 6.69082
  Sterimol/B4: 7.69032  Sterimol/L: 15.7438 
 
 Surface and Volume Properties
  Accessible surface: 629.563  Positive charged surface: 387.295  Negative charged surface: 242.268  Volume: 362.375
  Hydrophobic surface: 452.72  Hydrophilic surface: 176.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.