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PUBCHEM-ZINC06131544

 MMsINC code: MMs03552062
Type: Neutral
Formula: C18H25N3O2S
SMILES:   S(=O)(=O)(N(Cc1ncccc1)CCCN(C)C)c1ccc(cc1)C
InChI:   InChI=1/C18H25N3O2S/c1-16-8-10-18(11-9-16)24(22,23)21(14-6-13-20(2)3)15-17-7-4-5-12-19-17/h4-5,7-12H,6,13-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.483 g/mol  logS: -2.5347  SlogP: 2.79902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11751  Sterimol/B1: 2.44459  Sterimol/B2: 2.53368  Sterimol/B3: 6.0751
  Sterimol/B4: 7.85369  Sterimol/L: 16.1653 
 
 Surface and Volume Properties
  Accessible surface: 598.323  Positive charged surface: 420.788  Negative charged surface: 177.534  Volume: 344.125
  Hydrophobic surface: 533.313  Hydrophilic surface: 65.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03552063
PUBCHEM-ZINC06131544