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CHEMDIV-ZINC06941569

 MMsINC code: MMs01066287
Type: Neutral
Formula: C17H32N4O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(CC)C)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C17H32N4O5S/c1-4-14(3)18-16(22)15-7-6-8-21(13-15)27(24,25)20-11-9-19(10-12-20)17(23)26-5-2/h14-15H,4-13H2,1-3H3,(H,18,22)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=-8.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.532 g/mol  logS: -1.20452  SlogP: 0.632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571035  Sterimol/B1: 2.37397  Sterimol/B2: 4.75647  Sterimol/B3: 5.03874
  Sterimol/B4: 6.23769  Sterimol/L: 20.6317 
 
 Surface and Volume Properties
  Accessible surface: 692.638  Positive charged surface: 522.226  Negative charged surface: 170.412  Volume: 380.375
  Hydrophobic surface: 512.218  Hydrophilic surface: 180.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.