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OTAVA-ZINC02860512

 MMsINC code: MMs02580212
Type: Neutral
Formula: C17H18ClNO5S
SMILES:   Clc1ccccc1Oc1ccc(S(=O)(=O)NC(C(C)C)C(O)=O)cc1
InChI:   InChI=1/C17H18ClNO5S/c1-11(2)16(17(20)21)19-25(22,23)13-9-7-12(8-10-13)24-15-6-4-3-5-14(15)18/h3-11,16,19H,1-2H3,(H,20,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=61.3853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.852 g/mol  logS: -4.46645  SlogP: 3.5198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618208  Sterimol/B1: 2.44008  Sterimol/B2: 3.91522  Sterimol/B3: 4.76446
  Sterimol/B4: 6.08334  Sterimol/L: 17.0522 
 
 Surface and Volume Properties
  Accessible surface: 597.796  Positive charged surface: 305.982  Negative charged surface: 291.814  Volume: 329.125
  Hydrophobic surface: 423.774  Hydrophilic surface: 174.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02580213
OTAVA-ZINC02860512