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IBS-ZINC02210370

 MMsINC code: MMs01803855
Type: Neutral
Formula: C15H12FNO5S2
SMILES:   S1\C(=C/c2ccc(F)cc2)\C(=O)N(C(CCC(O)=O)C(O)=O)C1=S
InChI:   InChI=1/C15H12FNO5S2/c16-9-3-1-8(2-4-9)7-11-13(20)17(15(23)24-11)10(14(21)22)5-6-12(18)19/h1-4,7,10H,5-6H2,(H,18,19)(H,21,22)/b11-7-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=83.9669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.393 g/mol  logS: -4.6083  SlogP: 2.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984164  Sterimol/B1: 2.71357  Sterimol/B2: 4.38285  Sterimol/B3: 6.12182
  Sterimol/B4: 6.22658  Sterimol/L: 14.944 
 
 Surface and Volume Properties
  Accessible surface: 549.488  Positive charged surface: 242.716  Negative charged surface: 306.772  Volume: 297.25
  Hydrophobic surface: 264.437  Hydrophilic surface: 285.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01803856
IBS-ZINC02210370