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COMGENEX-ZINC00692315

 MMsINC code: MMs01124772
Type: Neutral
Formula: C15H14Cl2N2O2S
SMILES:   Clc1c(NC(=O)N2CCSC2c2oc(cc2)C)cccc1Cl
InChI:   InChI=1/C15H14Cl2N2O2S/c1-9-5-6-12(21-9)14-19(7-8-22-14)15(20)18-11-4-2-3-10(16)13(11)17/h2-6,14H,7-8H2,1H3,(H,18,20)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.261 g/mol  logS: -5.64509  SlogP: 5.26982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121813  Sterimol/B1: 2.17718  Sterimol/B2: 2.4391  Sterimol/B3: 5.49589
  Sterimol/B4: 8.45315  Sterimol/L: 14.2898 
 
 Surface and Volume Properties
  Accessible surface: 562.682  Positive charged surface: 276.147  Negative charged surface: 286.535  Volume: 300.75
  Hydrophobic surface: 496.195  Hydrophilic surface: 66.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.