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PUBCHEM-ZINC03606727

 MMsINC code: MMs03020352
Type: Neutral
Formula: C19H18ClN3O4S
SMILES:   Clc1cc2c([nH]c(C(=O)NCC(=O)N)c2S(=O)(=O)c2cc(cc(c2)C)C)cc1
InChI:   InChI=1/C19H18ClN3O4S/c1-10-5-11(2)7-13(6-10)28(26,27)18-14-8-12(20)3-4-15(14)23-17(18)19(25)22-9-16(21)24/h3-8,23H,9H2,1-2H3,(H2,21,24)(H,22,25)

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Potential Energy
Epot(MMFF94)=77.4761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.889 g/mol  logS: -5.89907  SlogP: 2.48604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108286  Sterimol/B1: 2.25  Sterimol/B2: 3.29133  Sterimol/B3: 4.89684
  Sterimol/B4: 10.9172  Sterimol/L: 15.8651 
 
 Surface and Volume Properties
  Accessible surface: 639.276  Positive charged surface: 317.323  Negative charged surface: 317.589  Volume: 355.25
  Hydrophobic surface: 428.294  Hydrophilic surface: 210.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.