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OTAVA-ZINC05610657

 MMsINC code: MMs02604796
Type: Neutral
Formula: C18H14N4O2S2
SMILES:   s1ccnc1\N=C\1/S\C(=C\2/c3c(N(C)C/2=O)cccc3)\C(=O)N/1CC=C
InChI:   InChI=1/C18H14N4O2S2/c1-3-9-22-16(24)14(26-18(22)20-17-19-8-10-25-17)13-11-6-4-5-7-12(11)21(2)15(13)23/h3-8,10H,1,9H2,2H3/b14-13-,20-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.468 g/mol  logS: -5.12543  SlogP: 3.2797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461213  Sterimol/B1: 2.81732  Sterimol/B2: 3.73999  Sterimol/B3: 4.60874
  Sterimol/B4: 7.19442  Sterimol/L: 16.2347 
 
 Surface and Volume Properties
  Accessible surface: 574.969  Positive charged surface: 314.277  Negative charged surface: 260.692  Volume: 330.375
  Hydrophobic surface: 409.336  Hydrophilic surface: 165.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.