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PUBCHEM-ZINC03686398

MMsINC code: MMs03041574

Type: Neutral
Formula: C17H21ClN2S
SMILES:   Clc1cc(ccc1)C(N1CCCNCC1)c1sc(cc1)C
InChI:   InChI=1/C17H21ClN2S/c1-13-6-7-16(21-13)17(14-4-2-5-15(18)12-14)20-10-3-8-19-9-11-20/h2,4-7,12,17,19H,3,8-11H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.888 g/mol  logS: -3.99613  SlogP: 4.19012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245601  Sterimol/B1: 3.91428  Sterimol/B2: 3.98744  Sterimol/B3: 5.14432
  Sterimol/B4: 8.17418  Sterimol/L: 12.6751 
 
 Surface and Volume Properties
  Accessible surface: 543.835  Positive charged surface: 339.43  Negative charged surface: 204.405  Volume: 308.125
  Hydrophobic surface: 515.796  Hydrophilic surface: 28.039
 
 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


MMs03041575
PUBCHEM-ZINC03686398