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OTAVA-ZINC05374009

 MMsINC code: MMs02594167
Type: Neutral
Formula: C13H13N3O4S2
SMILES:   S1\C(=C\c2ccn(c2)C)\C(=O)N(C(CC(=O)N)C(O)=O)C1=S
InChI:   InChI=1/C13H13N3O4S2/c1-15-3-2-7(6-15)4-9-11(18)16(13(21)22-9)8(12(19)20)5-10(14)17/h2-4,6,8H,5H2,1H3,(H2,14,17)(H,19,20)/b9-4+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=64.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.396 g/mol  logS: -2.7315  SlogP: 0.9141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147455  Sterimol/B1: 2.7692  Sterimol/B2: 4.61151  Sterimol/B3: 5.09521
  Sterimol/B4: 6.04483  Sterimol/L: 14.1634 
 
 Surface and Volume Properties
  Accessible surface: 532.721  Positive charged surface: 295.239  Negative charged surface: 237.482  Volume: 281.75
  Hydrophobic surface: 218.143  Hydrophilic surface: 314.578
 
 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


MMs02594168
OTAVA-ZINC05374009