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MAYBRIDGE-ZINC04323257

 MMsINC code: MMs02165848
Type: Neutral
Formula: C10H13FN4S2
SMILES:   S(Cc1cccc(CSC(N)=N)c1F)C(N)=N
InChI:   InChI=1/C10H13FN4S2/c11-8-6(4-16-9(12)13)2-1-3-7(8)5-17-10(14)15/h1-3H,4-5H2,(H3,12,13)(H3,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.7973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -4.6813  SlogP: 2.61184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650155  Sterimol/B1: 2.34691  Sterimol/B2: 2.44055  Sterimol/B3: 3.68291
  Sterimol/B4: 7.02017  Sterimol/L: 14.8542 
 
 Surface and Volume Properties
  Accessible surface: 497.817  Positive charged surface: 301.315  Negative charged surface: 196.502  Volume: 237
  Hydrophobic surface: 181.205  Hydrophilic surface: 316.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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: no related molecules available.