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ENAMINE-ZINC03534807

 MMsINC code: MMs01495649
Type: Neutral
Formula: C16H23N3O2S
SMILES:   S(CC(=O)N(C(C)C)C(C)C)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C16H23N3O2S/c1-10(2)19(11(3)4)15(20)9-22-16-17-13-7-6-12(21-5)8-14(13)18-16/h6-8,10-11H,9H2,1-5H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.445 g/mol  logS: -4.85352  SlogP: 3.309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445627  Sterimol/B1: 2.5708  Sterimol/B2: 2.60575  Sterimol/B3: 4.6248
  Sterimol/B4: 6.15335  Sterimol/L: 18.8064 
 
 Surface and Volume Properties
  Accessible surface: 577.442  Positive charged surface: 375.16  Negative charged surface: 202.282  Volume: 312.625
  Hydrophobic surface: 384.521  Hydrophilic surface: 192.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.