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MAYBRIDGE-ZINC02163271

 MMsINC code: MMs02159444
Type: Neutral
Formula: C17H23N3O2S
SMILES:   S(Cc1oc(cc1)CN(C)C)CCNC(=O)Nc1ccccc1
InChI:   InChI=1/C17H23N3O2S/c1-20(2)12-15-8-9-16(22-15)13-23-11-10-18-17(21)19-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3,(H2,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -3.96391  SlogP: 3.9289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200159  Sterimol/B1: 2.14715  Sterimol/B2: 2.73805  Sterimol/B3: 4.70836
  Sterimol/B4: 5.27327  Sterimol/L: 22.3598 
 
 Surface and Volume Properties
  Accessible surface: 655.107  Positive charged surface: 463.529  Negative charged surface: 191.578  Volume: 331.5
  Hydrophobic surface: 531.111  Hydrophilic surface: 123.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02159445
MAYBRIDGE-ZINC02163271