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PUBCHEM-ZINC05979580

 MMsINC code: MMs03474979
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c2cc(ccc2nc1-n1cccc1CN1CCC(CC1)C(OCC)=O)C
InChI:   InChI=1/C21H25N3O2S/c1-3-26-20(25)16-8-11-23(12-9-16)14-17-5-4-10-24(17)21-22-18-7-6-15(2)13-19(18)27-21/h4-7,10,13,16H,3,8-9,11-12,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.37535  SlogP: 4.43692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186154  Sterimol/B1: 2.6284  Sterimol/B2: 4.13293  Sterimol/B3: 5.69849
  Sterimol/B4: 9.74575  Sterimol/L: 14.177 
 
 Surface and Volume Properties
  Accessible surface: 659.63  Positive charged surface: 423.035  Negative charged surface: 236.595  Volume: 369.125
  Hydrophobic surface: 562.585  Hydrophilic surface: 97.045
 
 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


MMs03474980
PUBCHEM-ZINC05979580