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CHEMDIV-ZINC00994698

 MMsINC code: MMs00861204
Type: Neutral
Formula: C24H22N4O3S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1)cccc2)c1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C24H22N4O3S/c1-2-20(17-8-4-3-5-9-17)24(29)26-18-12-14-19(15-13-18)32(30,31)28-23-16-25-21-10-6-7-11-22(21)27-23/h3-16,20H,2H2,1H3,(H,26,29)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.531 g/mol  logS: -5.40563  SlogP: 4.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883796  Sterimol/B1: 2.45853  Sterimol/B2: 4.55163  Sterimol/B3: 6.40053
  Sterimol/B4: 7.61069  Sterimol/L: 16.074 
 
 Surface and Volume Properties
  Accessible surface: 704.831  Positive charged surface: 401.247  Negative charged surface: 303.584  Volume: 410.25
  Hydrophobic surface: 536.138  Hydrophilic surface: 168.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.