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PUBCHEM-ZINC05817721

 MMsINC code: MMs03396983
Type: Ionized
Formula: C16H16N3O4S-
SMILES:   S=C1NC(=O)C(\C=N\c2ccccc2C(=O)[O-])=C(O)N1C(CC)C
InChI:   InChI=1/C16H17N3O4S/c1-3-9(2)19-14(21)11(13(20)18-16(19)24)8-17-12-7-5-4-6-10(12)15(22)23/h4-9,21H,3H2,1-2H3,(H,22,23)(H,18,20,24)/p-1/b17-8+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=2.41226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.387 g/mol  logS: -4.78906  SlogP: 1.0372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096093  Sterimol/B1: 2.42282  Sterimol/B2: 4.47192  Sterimol/B3: 5.612
  Sterimol/B4: 6.07359  Sterimol/L: 15.0856 
 
 Surface and Volume Properties
  Accessible surface: 555.223  Positive charged surface: 291.906  Negative charged surface: 263.317  Volume: 308.5
  Hydrophobic surface: 309.024  Hydrophilic surface: 246.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs03396982
PUBCHEM-ZINC05817721