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AURORAFEINCHEMIE-ZINC04260076

 MMsINC code: MMs00469077
Type: Neutral
Formula: C17H20N4O4S
SMILES:   S(=O)(=O)(N1CC2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C17H20N4O4S/c1-26(24,25)20-6-7-21-15(10-20)16(22)19-14(17(21)23)8-11-9-18-13-5-3-2-4-12(11)13/h2-5,9,14-15,18H,6-8,10H2,1H3,(H,19,22)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -2.13068  SlogP: -0.31883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599118  Sterimol/B1: 1.969  Sterimol/B2: 3.56749  Sterimol/B3: 4.99997
  Sterimol/B4: 5.36751  Sterimol/L: 17.381 
 
 Surface and Volume Properties
  Accessible surface: 571.573  Positive charged surface: 332.932  Negative charged surface: 234.08  Volume: 325.25
  Hydrophobic surface: 374.767  Hydrophilic surface: 196.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.