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CHEMDIV-ZINC02465303

 MMsINC code: MMs00877995
Type: Neutral
Formula: C17H25N3O2S
SMILES:   S(=O)(=O)(NCCN(CCCC)CC)c1c2ncccc2ccc1
InChI:   InChI=1/C17H25N3O2S/c1-3-5-13-20(4-2)14-12-19-23(21,22)16-10-6-8-15-9-7-11-18-17(15)16/h6-11,19H,3-5,12-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.472 g/mol  logS: -3.0807  SlogP: 2.6351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149879  Sterimol/B1: 2.84673  Sterimol/B2: 4.32196  Sterimol/B3: 4.91477
  Sterimol/B4: 7.18229  Sterimol/L: 15.3691 
 
 Surface and Volume Properties
  Accessible surface: 583.631  Positive charged surface: 375.21  Negative charged surface: 203.609  Volume: 327.875
  Hydrophobic surface: 451.919  Hydrophilic surface: 131.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00877996
CHEMDIV-ZINC02465303