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NCID-ZINC01669815

 MMsINC code: MMs02305893
Type: Neutral
Formula: C19H18N2O7S2
SMILES:   S(O)(=O)(=O)c1cc(\N=C\c2ccc(N(C)C)cc2)c2c(c1)cc(S(O)(=O)=O)c
c2O
InChI:   InChI=1/C19H18N2O7S2/c1-21(2)14-5-3-12(4-6-14)11-20-17-9-15(29(23,24)25)7-13-8-16(30(26,27)28)10-18(22)19(13)17/h3-11,22H,1-2H3,(H,23,24,25)(H,26,27,28)/b20-11+

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Potential Energy
Epot(MMFF94)=81.4685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.492 g/mol  logS: -4.8531  SlogP: 1.724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326712  Sterimol/B1: 2.49357  Sterimol/B2: 4.1504  Sterimol/B3: 6.16915
  Sterimol/B4: 6.96559  Sterimol/L: 18.4502 
 
 Surface and Volume Properties
  Accessible surface: 662.243  Positive charged surface: 361.264  Negative charged surface: 291.813  Volume: 366.5
  Hydrophobic surface: 381.023  Hydrophilic surface: 281.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs02305894
NCID-ZINC01669815