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CHEMBRIDGE-ZINC04840263

 MMsINC code: MMs00797682
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1c2c(CCC2)c(C(=O)NCc2cccnc2)c1NC(=O)c1ccccc1OCC
InChI:   InChI=1/C23H23N3O3S/c1-2-29-18-10-4-3-8-16(18)21(27)26-23-20(17-9-5-11-19(17)30-23)22(28)25-14-15-7-6-12-24-13-15/h3-4,6-8,10,12-13H,2,5,9,11,14H2,1H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.92695  SlogP: 4.47914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770925  Sterimol/B1: 2.86689  Sterimol/B2: 5.55368  Sterimol/B3: 5.83213
  Sterimol/B4: 8.07714  Sterimol/L: 16.9477 
 
 Surface and Volume Properties
  Accessible surface: 724.404  Positive charged surface: 487.014  Negative charged surface: 237.39  Volume: 395.375
  Hydrophobic surface: 618.272  Hydrophilic surface: 106.132
 
 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.