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CHEMSTAR-ZINC01068292

 MMsINC code: MMs01077233
Type: Neutral
Formula: C21H23Cl2N3O5S
SMILES:   Clc1ccc(Cl)cc1N(S(=O)(=O)c1ccc(cc1)C)CC(O)CN1C(=O)C(NC1=O)(C
)C
InChI:   InChI=1/C21H23Cl2N3O5S/c1-13-4-7-16(8-5-13)32(30,31)26(18-10-14(22)6-9-17(18)23)12-15(27)11-25-19(28)21(2,3)24-20(25)29/h4-10,15,27H,11-12H2,1-3H3,(H,24,29)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=79.8456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.403 g/mol  logS: -5.96063  SlogP: 3.18842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559259  Sterimol/B1: 2.83141  Sterimol/B2: 2.90441  Sterimol/B3: 4.90855
  Sterimol/B4: 9.19163  Sterimol/L: 18.5009 
 
 Surface and Volume Properties
  Accessible surface: 704.106  Positive charged surface: 362.336  Negative charged surface: 341.77  Volume: 421.75
  Hydrophobic surface: 520.989  Hydrophilic surface: 183.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.