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PUBCHEM-ZINC03730726

 MMsINC code: MMs03060952
Type: Neutral
Formula: C14H17ClN2S2
SMILES:   Clc1sc(cc1)C(N1CCNCC1)c1sccc1C
InChI:   InChI=1/C14H17ClN2S2/c1-10-4-9-18-14(10)13(11-2-3-12(15)19-11)17-7-5-16-6-8-17/h2-4,9,13,16H,5-8H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.889 g/mol  logS: -3.75937  SlogP: 3.86152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254368  Sterimol/B1: 2.03924  Sterimol/B2: 3.04514  Sterimol/B3: 5.93925
  Sterimol/B4: 8.636  Sterimol/L: 11.3508 
 
 Surface and Volume Properties
  Accessible surface: 506.05  Positive charged surface: 284.228  Negative charged surface: 221.823  Volume: 284.5
  Hydrophobic surface: 474.29  Hydrophilic surface: 31.76
 
 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


MMs03060953
PUBCHEM-ZINC03730726