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CHEMDIV-ZINC03620098

 MMsINC code: MMs00911495
Type: Neutral
Formula: C14H13N3O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C14H13N3O2S2/c1-9-5-3-6-11(10(9)2)17-21(18,19)13-8-4-7-12-14(13)16-20-15-12/h3-8,17H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.409 g/mol  logS: -4.19086  SlogP: 3.10894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285517  Sterimol/B1: 2.3853  Sterimol/B2: 4.77962  Sterimol/B3: 4.94346
  Sterimol/B4: 5.95531  Sterimol/L: 12.5535 
 
 Surface and Volume Properties
  Accessible surface: 469.159  Positive charged surface: 265.754  Negative charged surface: 203.405  Volume: 267.5
  Hydrophobic surface: 319.026  Hydrophilic surface: 150.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.