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PUBCHEM-ZINC05883455

 MMsINC code: MMs03427422
Type: Neutral
Formula: C17H22N4O4S
SMILES:   S(c1n(CCC)c(nc1C(C)C)COC(=O)N)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H22N4O4S/c1-4-8-20-14(10-25-17(18)22)19-15(11(2)3)16(20)26-13-7-5-6-12(9-13)21(23)24/h5-7,9,11H,4,8,10H2,1-3H3,(H2,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.453 g/mol  logS: -5.23653  SlogP: 4.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119587  Sterimol/B1: 2.06877  Sterimol/B2: 3.81948  Sterimol/B3: 4.41147
  Sterimol/B4: 10.7221  Sterimol/L: 17.4595 
 
 Surface and Volume Properties
  Accessible surface: 636.835  Positive charged surface: 365.5  Negative charged surface: 271.336  Volume: 350.125
  Hydrophobic surface: 350.641  Hydrophilic surface: 286.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.