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PUBCHEM-ZINC06825088

 MMsINC code: MMs03869437
Type: Ionized
Formula: C23H27N2O2S-
SMILES:   s1cc(nc1-c1ccc(cc1)C(C)(C)C)-c1n(CC(C)C)c(C)c(c1)C(=O)[O-]
InChI:   InChI=1/C23H28N2O2S/c1-14(2)12-25-15(3)18(22(26)27)11-20(25)19-13-28-21(24-19)16-7-9-17(10-8-16)23(4,5)6/h7-11,13-14H,12H2,1-6H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -6.93495  SlogP: 5.17042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861901  Sterimol/B1: 3.4722  Sterimol/B2: 5.81418  Sterimol/B3: 5.8656
  Sterimol/B4: 6.16788  Sterimol/L: 18.0529 
 
 Surface and Volume Properties
  Accessible surface: 690.336  Positive charged surface: 406.434  Negative charged surface: 283.902  Volume: 401.375
  Hydrophobic surface: 507.014  Hydrophilic surface: 183.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03869436
PUBCHEM-ZINC06825088