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PUBCHEM-ZINC03632425

MMsINC code: MMs03028178

Type: Neutral
Formula: C10H13NOS
SMILES:   S1CCNC1(C)c1ccc(O)cc1
InChI:   InChI=1/C10H13NOS/c1-10(11-6-7-13-10)8-2-4-9(12)5-3-8/h2-5,11-12H,6-7H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.7798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.286 g/mol  logS: -2.28732  SlogP: 2.2128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193491  Sterimol/B1: 2.4288  Sterimol/B2: 2.43967  Sterimol/B3: 4.88287
  Sterimol/B4: 5.05165  Sterimol/L: 11.8072 
 
 Surface and Volume Properties
  Accessible surface: 388.245  Positive charged surface: 262.133  Negative charged surface: 126.112  Volume: 188.875
  Hydrophobic surface: 272.89  Hydrophilic surface: 115.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.