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CHEMDIV-ZINC06808493

 MMsINC code: MMs01036022
Type: Neutral
Formula: C19H21ClN2OS2
SMILES:   Clc1cc2SCc3cc(sc3-c2cc1)C(=O)N1CCN(CC1)CCC
InChI:   InChI=1/C19H21ClN2OS2/c1-2-5-21-6-8-22(9-7-21)19(23)17-10-13-12-24-16-11-14(20)3-4-15(16)18(13)25-17/h3-4,10-11H,2,5-9,12H2,1H3

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Potential Energy
Epot(MMFF94)=100.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.975 g/mol  logS: -6.08067  SlogP: 5.1084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361549  Sterimol/B1: 2.96384  Sterimol/B2: 3.96573  Sterimol/B3: 4.43403
  Sterimol/B4: 6.42214  Sterimol/L: 19.4982 
 
 Surface and Volume Properties
  Accessible surface: 630.114  Positive charged surface: 370.965  Negative charged surface: 259.149  Volume: 355.625
  Hydrophobic surface: 520.213  Hydrophilic surface: 109.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01036023
CHEMDIV-ZINC06808493