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ENAMINE-ZINC03311304

 MMsINC code: MMs01364075
Type: Neutral
Formula: C17H21N3S
SMILES:   S\1c2c(N(C)/C/1=N\NC1=CC(CC(=C1)C)(C)C)cccc2
InChI:   InChI=1/C17H21N3S/c1-12-9-13(11-17(2,3)10-12)18-19-16-20(4)14-7-5-6-8-15(14)21-16/h5-9,11,18H,10H2,1-4H3/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.442 g/mol  logS: -4.56769  SlogP: 4.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335086  Sterimol/B1: 2.3207  Sterimol/B2: 2.96974  Sterimol/B3: 3.89207
  Sterimol/B4: 7.35585  Sterimol/L: 16.1582 
 
 Surface and Volume Properties
  Accessible surface: 554.166  Positive charged surface: 348.646  Negative charged surface: 205.52  Volume: 302
  Hydrophobic surface: 441.884  Hydrophilic surface: 112.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.