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CHEMDIV-ZINC03048038

 MMsINC code: MMs00908009
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(oc(C(=O)NCc3cccnc3)c2C)cc1
InChI:   InChI=1/C21H23N3O4S/c1-15-18-12-17(29(26,27)24-10-3-2-4-11-24)7-8-19(18)28-20(15)21(25)23-14-16-6-5-9-22-13-16/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -4.4672  SlogP: 3.50722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511991  Sterimol/B1: 2.05696  Sterimol/B2: 4.03086  Sterimol/B3: 4.2612
  Sterimol/B4: 7.47661  Sterimol/L: 20.2436 
 
 Surface and Volume Properties
  Accessible surface: 686.429  Positive charged surface: 461.225  Negative charged surface: 219.276  Volume: 377.875
  Hydrophobic surface: 564.049  Hydrophilic surface: 122.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.