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CHEMBRIDGE-ZINC02921868

 MMsINC code: MMs00741531
Type: Neutral
Formula: C22H18N4O4S
SMILES:   s1c2NC(=C)C(C(=O)C)C(c2c(N)c1C(=O)c1cc([N+](=O)[O-])ccc1)c1c
ccnc1
InChI:   InChI=1/C22H18N4O4S/c1-11-16(12(2)27)17(14-6-4-8-24-10-14)18-19(23)21(31-22(18)25-11)20(28)13-5-3-7-15(9-13)26(29)30/h3-10,16-17,25H,1,23H2,2H3/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=159.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.476 g/mol  logS: -5.10835  SlogP: 4.1408  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119382  Sterimol/B1: 2.5509  Sterimol/B2: 4.36626  Sterimol/B3: 5.5739
  Sterimol/B4: 7.24469  Sterimol/L: 15.333 
 
 Surface and Volume Properties
  Accessible surface: 634.408  Positive charged surface: 347.425  Negative charged surface: 286.983  Volume: 377.25
  Hydrophobic surface: 416.329  Hydrophilic surface: 218.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.