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CHEMDIV-ZINC02573693

 MMsINC code: MMs00883306
Type: Neutral
Formula: C22H22N4O5S
SMILES:   S(=O)(=O)(N)c1ccc(N2C3=C(C(C(C(OC)=O)=C2N)c2cccnc2)C(=O)CCC3
)cc1
InChI:   InChI=1/C22H22N4O5S/c1-31-22(28)20-18(13-4-3-11-25-12-13)19-16(5-2-6-17(19)27)26(21(20)23)14-7-9-15(10-8-14)32(24,29)30/h3-4,7-12,18H,2,5-6,23H2,1H3,(H2,24,29,30)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=76.4113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.507 g/mol  logS: -3.89674  SlogP: 1.6832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206336  Sterimol/B1: 2.13923  Sterimol/B2: 2.81695  Sterimol/B3: 7.13751
  Sterimol/B4: 9.6883  Sterimol/L: 15.7351 
 
 Surface and Volume Properties
  Accessible surface: 662.792  Positive charged surface: 438.801  Negative charged surface: 223.991  Volume: 393.375
  Hydrophobic surface: 425.077  Hydrophilic surface: 237.715
 
 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: 0
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Ions/Tautomers related molecules


MMs00883307
CHEMDIV-ZINC02573693