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NCID-ZINC01675332

 MMsINC code: MMs02310674
Type: Neutral
Formula: C10H15NOS
SMILES:   s1cccc1C(=O)C(CN(C)C)C
InChI:   InChI=1/C10H15NOS/c1-8(7-11(2)3)10(12)9-5-4-6-13-9/h4-6,8H,7H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.302 g/mol  logS: -1.47804  SlogP: 2.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191642  Sterimol/B1: 2.02406  Sterimol/B2: 3.56209  Sterimol/B3: 3.61145
  Sterimol/B4: 6.315  Sterimol/L: 11.8847 
 
 Surface and Volume Properties
  Accessible surface: 410.442  Positive charged surface: 273.737  Negative charged surface: 136.705  Volume: 201
  Hydrophobic surface: 366.772  Hydrophilic surface: 43.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02310675
NCID-ZINC01675332