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FDA-ZINC00004076

 MMsINC code: MMs01724967
Type: Neutral
Formula: C17H25N3O2S
SMILES:   S(=O)(=O)(NC)CCc1cc2c([nH]cc2C2CCN(CC2)C)cc1
InChI:   InChI=1/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.472 g/mol  logS: -1.87813  SlogP: 2.06877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797083  Sterimol/B1: 2.27929  Sterimol/B2: 2.29827  Sterimol/B3: 4.64711
  Sterimol/B4: 8.95879  Sterimol/L: 16.2146 
 
 Surface and Volume Properties
  Accessible surface: 603.619  Positive charged surface: 442.776  Negative charged surface: 156.651  Volume: 323.5
  Hydrophobic surface: 465.466  Hydrophilic surface: 138.153
 
 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


MMs01724968
FDA-ZINC00004076