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ENAMINE-ZINC03306430

 MMsINC code: MMs01361392
Type: Neutral
Formula: C20H21Cl2N3O5S
SMILES:   Clc1cc(Cl)cnc1NC(=O)C(OC(=O)C1N(S(=O)(=O)c2ccc(cc2)C)CCC1)C
InChI:   InChI=1/C20H21Cl2N3O5S/c1-12-5-7-15(8-6-12)31(28,29)25-9-3-4-17(25)20(27)30-13(2)19(26)24-18-16(22)10-14(21)11-23-18/h5-8,10-11,13,17H,3-4,9H2,1-2H3,(H,23,24,26)/t13-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=103.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.376 g/mol  logS: -5.57825  SlogP: 3.42032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815498  Sterimol/B1: 2.21329  Sterimol/B2: 3.62826  Sterimol/B3: 5.12811
  Sterimol/B4: 10.8237  Sterimol/L: 18.1113 
 
 Surface and Volume Properties
  Accessible surface: 716.762  Positive charged surface: 374.494  Negative charged surface: 342.268  Volume: 403.875
  Hydrophobic surface: 588.18  Hydrophilic surface: 128.582
 
 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.