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COMGENEX-ZINC04562103

 MMsINC code: MMs01146660
Type: Neutral
Formula: C18H15Cl2NO3S
SMILES:   Clc1cc(ccc1Cl)C1SCC(N1C(=O)c1ccccc1C)C(O)=O
InChI:   InChI=1/C18H15Cl2NO3S/c1-10-4-2-3-5-12(10)16(22)21-15(18(23)24)9-25-17(21)11-6-7-13(19)14(20)8-11/h2-8,15,17H,9H2,1H3,(H,23,24)/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=101.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.294 g/mol  logS: -6.15271  SlogP: 4.73832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157175  Sterimol/B1: 2.19475  Sterimol/B2: 3.51178  Sterimol/B3: 5.03498
  Sterimol/B4: 8.07299  Sterimol/L: 15.5354 
 
 Surface and Volume Properties
  Accessible surface: 562.716  Positive charged surface: 254.926  Negative charged surface: 307.79  Volume: 332.125
  Hydrophobic surface: 440.145  Hydrophilic surface: 122.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01146661
COMGENEX-ZINC04562103