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COMGENEX-ZINC06695484

 MMsINC code: MMs01187111
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S(Cc1ccc(cc1)C(O)=O)c1nc(cc(n1)N(Cc1ccccc1)C)C(C)C
InChI:   InChI=1/C23H25N3O2S/c1-16(2)20-13-21(26(3)14-17-7-5-4-6-8-17)25-23(24-20)29-15-18-9-11-19(12-10-18)22(27)28/h4-13,16H,14-15H2,1-3H3,(H,27,28)

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Potential Energy
Epot(MMFF94)=63.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.37168  SlogP: 5.7597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969293  Sterimol/B1: 2.18528  Sterimol/B2: 3.94958  Sterimol/B3: 3.95395
  Sterimol/B4: 11.5369  Sterimol/L: 17.8955 
 
 Surface and Volume Properties
  Accessible surface: 700.837  Positive charged surface: 423.773  Negative charged surface: 277.064  Volume: 399.75
  Hydrophobic surface: 492.149  Hydrophilic surface: 208.688
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01187112
COMGENEX-ZINC06695484