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CHEMDIV-ZINC06771493

 MMsINC code: MMs01019287
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(cc(c1)C)C)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-12-7-13(2)9-15(8-12)20-17(22)14-3-5-21(6-4-14)25(23,24)16-10-18-11-19-16/h7-11,14H,3-6H2,1-2H3,(H,18,19)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.46705  SlogP: 2.06594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449956  Sterimol/B1: 2.24571  Sterimol/B2: 3.51824  Sterimol/B3: 4.21741
  Sterimol/B4: 6.80863  Sterimol/L: 18.8849 
 
 Surface and Volume Properties
  Accessible surface: 617.661  Positive charged surface: 412.832  Negative charged surface: 204.83  Volume: 331
  Hydrophobic surface: 465.679  Hydrophilic surface: 151.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.