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CHEMBRIDGE-ZINC00306182

MMsINC code: MMs00605096

Type: Neutral
Formula: C19H23NOS
SMILES:   S=C(N1CCCC1)c1c2c(cccc2)c(OCC(C)C)cc1
InChI:   InChI=1/C19H23NOS/c1-14(2)13-21-18-10-9-17(15-7-3-4-8-16(15)18)19(22)20-11-5-6-12-20/h3-4,7-10,14H,5-6,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.2805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -6.10831  SlogP: 4.6459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664502  Sterimol/B1: 4.29786  Sterimol/B2: 4.69098  Sterimol/B3: 4.98257
  Sterimol/B4: 5.55075  Sterimol/L: 16.3186 
 
 Surface and Volume Properties
  Accessible surface: 579.224  Positive charged surface: 373.999  Negative charged surface: 197.392  Volume: 323
  Hydrophobic surface: 480.124  Hydrophilic surface: 99.1
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.