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NCID-ZINC04821521

 MMsINC code: MMs02409411
Type: Neutral
Formula: C23H18N4O5S
SMILES:   S(O)(=O)(=O)c1cc2c(ccc(NC(=O)c3cc(N)ccc3)c2)c(O)c1N=Nc1ccccc
1
InChI:   InChI=1/C23H18N4O5S/c24-16-6-4-5-14(11-16)23(29)25-18-9-10-19-15(12-18)13-20(33(30,31)32)21(22(19)28)27-26-17-7-2-1-3-8-17/h1-13,28H,24H2,(H,25,29)(H,30,31,32)/b27-26+

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Potential Energy
Epot(MMFF94)=121.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.486 g/mol  logS: -6.53455  SlogP: 4.4763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112018  Sterimol/B1: 2.80727  Sterimol/B2: 3.03988  Sterimol/B3: 3.56443
  Sterimol/B4: 7.83165  Sterimol/L: 22.522 
 
 Surface and Volume Properties
  Accessible surface: 719.03  Positive charged surface: 368.617  Negative charged surface: 339.341  Volume: 393.625
  Hydrophobic surface: 482.911  Hydrophilic surface: 236.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02409412
NCID-ZINC04821521