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OTAVA-ZINC05013451

 MMsINC code: MMs02587160
Type: Neutral
Formula: C15H16N2O6S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(OC)=O)c1NC(=O)\C=C/C(O)=O
InChI:   InChI=1/C15H16N2O6S/c1-8(18)17-6-5-9-10(7-17)24-14(13(9)15(22)23-2)16-11(19)3-4-12(20)21/h3-4H,5-7H2,1-2H3,(H,16,19)(H,20,21)/b4-3-

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Potential Energy
Epot(MMFF94)=71.6347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.367 g/mol  logS: -2.81966  SlogP: 1.28497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618912  Sterimol/B1: 2.43378  Sterimol/B2: 2.7977  Sterimol/B3: 4.3937
  Sterimol/B4: 9.0672  Sterimol/L: 15.6337 
 
 Surface and Volume Properties
  Accessible surface: 581.128  Positive charged surface: 361.877  Negative charged surface: 219.251  Volume: 300.375
  Hydrophobic surface: 384.512  Hydrophilic surface: 196.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02587161
OTAVA-ZINC05013451