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PUBCHEM-ZINC03724864

 MMsINC code: MMs03057606
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-/m0/s1

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Potential Energy
Epot(MMFF94)=91.3384 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: 0.164787  Sterimol/B1: 4.26045  Sterimol/B2: 4.49916  Sterimol/B3: 5.59064
  Sterimol/B4: 7.6788  Sterimol/L: 14.1281 
 
 Surface and Volume Properties
  Accessible surface: 589.873  Positive charged surface: 317.508  Negative charged surface: 267.076  Volume: 340.625
  Hydrophobic surface: 557.881  Hydrophilic surface: 31.992
 
 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


MMs03057607
PUBCHEM-ZINC03724864