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PUBCHEM-ZINC06251203

 MMsINC code: MMs03638685
Type: Neutral
Formula: C18H15N3O6S
SMILES:   s1cc(cc1)C1N(OC2C1C(=O)N(C2=O)c1cc(ccc1)C(O)=O)CC(=O)N
InChI:   InChI=1/C18H15N3O6S/c19-12(22)7-20-14(10-4-5-28-8-10)13-15(27-20)17(24)21(16(13)23)11-3-1-2-9(6-11)18(25)26/h1-6,8,13-15H,7H2,(H2,19,22)(H,25,26)/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=97.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.399 g/mol  logS: -3.50757  SlogP: 0.8736  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.231425  Sterimol/B1: 3.76682  Sterimol/B2: 4.39406  Sterimol/B3: 6.03239
  Sterimol/B4: 6.97313  Sterimol/L: 13.7498 
 
 Surface and Volume Properties
  Accessible surface: 589.23  Positive charged surface: 319.9  Negative charged surface: 269.33  Volume: 334.75
  Hydrophobic surface: 332.702  Hydrophilic surface: 256.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03638686
PUBCHEM-ZINC06251203