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OTAVA-ZINC05032421

 MMsINC code: MMs02588239
Type: Ionized
Formula: C17H11FNO4S2-
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N(C(C(=O)[O-])C)C1=S
InChI:   InChI=1/C17H12FNO4S2/c1-9(16(21)22)19-15(20)14(25-17(19)24)8-12-6-7-13(23-12)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,21,22)/p-1/b14-8-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=43.3334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.408 g/mol  logS: -7.26318  SlogP: 2.4253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027516  Sterimol/B1: 2.28485  Sterimol/B2: 4.67866  Sterimol/B3: 5.46006
  Sterimol/B4: 6.08838  Sterimol/L: 17.1683 
 
 Surface and Volume Properties
  Accessible surface: 582.807  Positive charged surface: 239.495  Negative charged surface: 343.312  Volume: 313.875
  Hydrophobic surface: 366.821  Hydrophilic surface: 215.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02588238
OTAVA-ZINC05032421