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PUBCHEM-ZINC06202353

 MMsINC code: MMs03609919
Type: Ionized
Formula: C20H17N4O4S-
SMILES:   S=C1NC(C(C(=O)N\N=C/c2ccc(O)cc2)=C(N1)C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C20H18N4O4S/c1-11-16(18(26)24-21-10-12-2-8-15(25)9-3-12)17(23-20(29)22-11)13-4-6-14(7-5-13)19(27)28/h2-10,17,25H,1H3,(H,24,26)(H,27,28)(H2,22,23,29)/p-1/b21-10-/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=60.0121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.446 g/mol  logS: -5.37364  SlogP: 0.7943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279416  Sterimol/B1: 2.52875  Sterimol/B2: 4.07154  Sterimol/B3: 5.97194
  Sterimol/B4: 11.0299  Sterimol/L: 12.6604 
 
 Surface and Volume Properties
  Accessible surface: 633.297  Positive charged surface: 310.211  Negative charged surface: 323.086  Volume: 365.875
  Hydrophobic surface: 316.946  Hydrophilic surface: 316.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03609918
PUBCHEM-ZINC06202353