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PUBCHEM-ZINC03714184

 MMsINC code: MMs03054809
Type: Neutral
Formula: C19H22Cl2N2S
SMILES:   Clc1cc(ccc1Cl)C(N1CCCNCC1)c1ccc(SC)cc1
InChI:   InChI=1/C19H22Cl2N2S/c1-24-16-6-3-14(4-7-16)19(23-11-2-9-22-10-12-23)15-5-8-17(20)18(21)13-15/h3-8,13,19,22H,2,9-12H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.371 g/mol  logS: -5.63176  SlogP: 5.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251632  Sterimol/B1: 4.09153  Sterimol/B2: 5.30014  Sterimol/B3: 5.71594
  Sterimol/B4: 8.07466  Sterimol/L: 14.0667 
 
 Surface and Volume Properties
  Accessible surface: 605.04  Positive charged surface: 336.086  Negative charged surface: 268.954  Volume: 352
  Hydrophobic surface: 534.57  Hydrophilic surface: 70.47
 
 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


MMs03054810
PUBCHEM-ZINC03714184