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NCID-ZINC01561057

 MMsINC code: MMs02223296
Type: Neutral
Formula: C10H13NOS
SMILES:   S1CC(NC1c1ccccc1)CO
InChI:   InChI=1/C10H13NOS/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.286 g/mol  logS: -1.94429  SlogP: 1.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130841  Sterimol/B1: 3.24865  Sterimol/B2: 3.52783  Sterimol/B3: 4.1969
  Sterimol/B4: 4.48631  Sterimol/L: 11.9952 
 
 Surface and Volume Properties
  Accessible surface: 401.25  Positive charged surface: 248.361  Negative charged surface: 152.89  Volume: 189.875
  Hydrophobic surface: 293.213  Hydrophilic surface: 108.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.