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NCID-ZINC01589323

 MMsINC code: MMs02244660
Type: Neutral
Formula: C13H17NO2S
SMILES:   s1cccc1\C=C(\C(=O)CCN(C)C)/C(=O)C
InChI:   InChI=1/C13H17NO2S/c1-10(15)12(9-11-5-4-8-17-11)13(16)6-7-14(2)3/h4-5,8-9H,6-7H2,1-3H3/b12-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -2.13039  SlogP: 2.2413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0981838  Sterimol/B1: 2.52105  Sterimol/B2: 3.41943  Sterimol/B3: 3.50717
  Sterimol/B4: 9.27007  Sterimol/L: 12.7516 
 
 Surface and Volume Properties
  Accessible surface: 466.328  Positive charged surface: 302.37  Negative charged surface: 163.958  Volume: 247
  Hydrophobic surface: 400.894  Hydrophilic surface: 65.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02244661
NCID-ZINC01589323