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KEYORGANICS-ZINC01390442

 MMsINC code: MMs02099331
Type: Neutral
Formula: C17H17N5O2S2
SMILES:   s1ccc(-n2c(ccc2C)C)c1-c1nn2c(N=CC(S(=O)(=O)C)=C2N)c1
InChI:   InChI=1/C17H17N5O2S2/c1-10-4-5-11(2)21(10)13-6-7-25-16(13)12-8-15-19-9-14(26(3,23)24)17(18)22(15)20-12/h4-9H,18H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.488 g/mol  logS: -3.63288  SlogP: 2.86444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159225  Sterimol/B1: 2.01366  Sterimol/B2: 3.92083  Sterimol/B3: 6.53451
  Sterimol/B4: 7.18391  Sterimol/L: 15.2324 
 
 Surface and Volume Properties
  Accessible surface: 586.235  Positive charged surface: 316.456  Negative charged surface: 269.778  Volume: 338.25
  Hydrophobic surface: 452.697  Hydrophilic surface: 133.538
 
 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.