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COMGENEX-ZINC04573815

 MMsINC code: MMs01148445
Type: Neutral
Formula: C18H18Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNC1CC1
InChI:   InChI=1/C18H18Cl2N2OS/c19-11-1-4-13(15(20)9-11)18-14-6-8-24-16(14)5-7-22(18)17(23)10-21-12-2-3-12/h1,4,6,8-9,12,18,21H,2-3,5,7,10H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.327 g/mol  logS: -4.97136  SlogP: 4.37647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121122  Sterimol/B1: 2.53614  Sterimol/B2: 4.72932  Sterimol/B3: 6.42547
  Sterimol/B4: 8.23958  Sterimol/L: 15.1821 
 
 Surface and Volume Properties
  Accessible surface: 597.744  Positive charged surface: 302.469  Negative charged surface: 295.275  Volume: 335.125
  Hydrophobic surface: 530.133  Hydrophilic surface: 67.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01148446
COMGENEX-ZINC04573815