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IFLAB-ZINC04941598

 MMsINC code: MMs02068762
Type: Neutral
Formula: C17H20N4O4S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCC(OC)OC)C1
InChI:   InChI=1/C17H20N4O4S/c1-24-14(25-2)8-18-16(22)17(23)19-15-12-9-26-10-13(12)20-21(15)11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3,(H,18,22)(H,19,23)

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Potential Energy
Epot(MMFF94)=148.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -3.63148  SlogP: 1.8255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599905  Sterimol/B1: 2.51183  Sterimol/B2: 5.05881  Sterimol/B3: 5.13064
  Sterimol/B4: 7.57091  Sterimol/L: 16.2572 
 
 Surface and Volume Properties
  Accessible surface: 648.415  Positive charged surface: 435.201  Negative charged surface: 213.214  Volume: 338.625
  Hydrophobic surface: 479.219  Hydrophilic surface: 169.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.