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ASINEX-ZINC00780133

 MMsINC code: MMs00160038
Type: Neutral
Formula: C21H16ClNO3S
SMILES:   Clc1ccc(cc1)CN1c2c(cccc2)C(O)(CC(=O)c2sccc2)C1=O
InChI:   InChI=1/C21H16ClNO3S/c22-15-9-7-14(8-10-15)13-23-17-5-2-1-4-16(17)21(26,20(23)25)12-18(24)19-6-3-11-27-19/h1-11,26H,12-13H2/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=87.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.882 g/mol  logS: -5.69087  SlogP: 4.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186308  Sterimol/B1: 2.35436  Sterimol/B2: 3.00924  Sterimol/B3: 5.39206
  Sterimol/B4: 10.9314  Sterimol/L: 13.6925 
 
 Surface and Volume Properties
  Accessible surface: 612.738  Positive charged surface: 275.188  Negative charged surface: 337.55  Volume: 349.25
  Hydrophobic surface: 535.402  Hydrophilic surface: 77.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.