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FDA-ZINC00014360

 MMsINC code: MMs01725019
Type: Neutral
Formula: C14H21N3O2S
SMILES:   S(=O)(=O)(NC)Cc1cc2c([nH]cc2CCN(C)C)cc1
InChI:   InChI=1/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -1.38972  SlogP: 1.58757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071807  Sterimol/B1: 2.86977  Sterimol/B2: 3.35198  Sterimol/B3: 3.6262
  Sterimol/B4: 7.64144  Sterimol/L: 14.379 
 
 Surface and Volume Properties
  Accessible surface: 539.761  Positive charged surface: 403.34  Negative charged surface: 131.551  Volume: 284
  Hydrophobic surface: 406.688  Hydrophilic surface: 133.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01725020
FDA-ZINC00014360