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NCID-ZINC01574255

MMsINC code: MMs02233479

Type: Neutral
Formula: C14H17Cl2NS
SMILES:   ClCCN(CCc1c2c(sc1)cccc2)CCCl
InChI:   InChI=1/C14H17Cl2NS/c15-6-9-17(10-7-16)8-5-12-11-18-14-4-2-1-3-13(12)14/h1-4,11H,5-10H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.269 g/mol  logS: -4.34879  SlogP: 4.22337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113939  Sterimol/B1: 3.51677  Sterimol/B2: 4.07751  Sterimol/B3: 4.21607
  Sterimol/B4: 6.37961  Sterimol/L: 13.7829 
 
 Surface and Volume Properties
  Accessible surface: 529.304  Positive charged surface: 243.438  Negative charged surface: 281.587  Volume: 279.75
  Hydrophobic surface: 383.53  Hydrophilic surface: 145.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02233480
NCID-ZINC01574255