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NIH-ZINC04755000

 MMsINC code: MMs02536097
Type: Neutral
Formula: C17H21N3OS
SMILES:   S1C(=C(C)C)C(=O)N=C1N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C17H21N3OS/c1-13(2)15-16(21)18-17(22-15)20-10-8-19(9-11-20)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -3.15048  SlogP: 2.9939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379947  Sterimol/B1: 3.29433  Sterimol/B2: 3.40815  Sterimol/B3: 4.45784
  Sterimol/B4: 4.67718  Sterimol/L: 17.4717 
 
 Surface and Volume Properties
  Accessible surface: 570.166  Positive charged surface: 382.258  Negative charged surface: 187.908  Volume: 309.75
  Hydrophobic surface: 459.54  Hydrophilic surface: 110.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02536098
NIH-ZINC04755000