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PUBCHEM-ZINC06129880

 MMsINC code: MMs03550892
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(\C(=C\c1oc(cc1)-c1ccc(cc1)C(OC)=O)\C(O)=O)c1nc([nH]n1)C
InChI:   InChI=1/C18H15N3O5S/c1-10-19-18(21-20-10)27-15(16(22)23)9-13-7-8-14(26-13)11-3-5-12(6-4-11)17(24)25-2/h3-9H,1-2H3,(H,22,23)(H,19,20,21)/b15-9-

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Potential Energy
Epot(MMFF94)=76.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -6.4624  SlogP: 3.37752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504318  Sterimol/B1: 2.15299  Sterimol/B2: 2.54357  Sterimol/B3: 4.35543
  Sterimol/B4: 10.5548  Sterimol/L: 17.7949 
 
 Surface and Volume Properties
  Accessible surface: 642.835  Positive charged surface: 389.017  Negative charged surface: 253.818  Volume: 336.5
  Hydrophobic surface: 451.669  Hydrophilic surface: 191.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs03550893
PUBCHEM-ZINC06129880