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COMGENEX-ZINC04765969

 MMsINC code: MMs01159272
Type: Neutral
Formula: C18H18Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNCC=C
InChI:   InChI=1/C18H18Cl2N2OS/c1-2-7-21-11-17(23)22-8-5-16-14(6-9-24-16)18(22)13-4-3-12(19)10-15(13)20/h2-4,6,9-10,18,21H,1,5,7-8,11H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.327 g/mol  logS: -4.91521  SlogP: 4.40007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10064  Sterimol/B1: 3.31109  Sterimol/B2: 4.17807  Sterimol/B3: 6.0032
  Sterimol/B4: 6.39724  Sterimol/L: 15.9897 
 
 Surface and Volume Properties
  Accessible surface: 602.861  Positive charged surface: 299.395  Negative charged surface: 303.466  Volume: 335.875
  Hydrophobic surface: 509.24  Hydrophilic surface: 93.621
 
 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


MMs01159273
COMGENEX-ZINC04765969