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PUBCHEM-ZINC03724863

 MMsINC code: MMs03057604
Type: Neutral
Formula: C19H18Cl2N2S
SMILES:   Clc1cc(Cl)ccc1C(N1CCNCC1)c1sc2c(c1)cccc2
InChI:   InChI=1/C19H18Cl2N2S/c20-14-5-6-15(16(21)12-14)19(23-9-7-22-8-10-23)18-11-13-3-1-2-4-17(13)24-18/h1-6,11-12,19,22H,7-10H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=102.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.339 g/mol  logS: -6.06194  SlogP: 5.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151906  Sterimol/B1: 4.17706  Sterimol/B2: 4.39021  Sterimol/B3: 5.55096
  Sterimol/B4: 7.75642  Sterimol/L: 14.2454 
 
 Surface and Volume Properties
  Accessible surface: 583.289  Positive charged surface: 309.932  Negative charged surface: 268.072  Volume: 338.125
  Hydrophobic surface: 551.761  Hydrophilic surface: 31.528
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03057605
PUBCHEM-ZINC03724863