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OTAVA-ZINC05374053

 MMsINC code: MMs02594193
Type: Neutral
Formula: C11H9NO4S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(C(C(O)=O)CO)C1=S
InChI:   InChI=1/C11H9NO4S3/c13-5-7(10(15)16)12-9(14)8(19-11(12)17)4-6-2-1-3-18-6/h1-4,7,13H,5H2,(H,15,16)/b8-4+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=78.1942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.394 g/mol  logS: -3.83792  SlogP: 1.3948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148103  Sterimol/B1: 3.34008  Sterimol/B2: 3.46609  Sterimol/B3: 3.82869
  Sterimol/B4: 6.33091  Sterimol/L: 12.5244 
 
 Surface and Volume Properties
  Accessible surface: 479.14  Positive charged surface: 226.232  Negative charged surface: 252.908  Volume: 246.75
  Hydrophobic surface: 242.828  Hydrophilic surface: 236.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02594194
OTAVA-ZINC05374053