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IFLAB-ZINC05258936

 MMsINC code: MMs02087966
Type: Neutral
Formula: C19H28N2O5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CC(NCCCC)C(O)=O
InChI:   InChI=1/C19H28N2O5S/c1-3-5-10-20-13(18(23)24)11-15(22)21-17-16(19(25)26-4-2)12-8-6-7-9-14(12)27-17/h13,20H,3-11H2,1-2H3,(H,21,22)(H,23,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -4.03863  SlogP: 2.97504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414595  Sterimol/B1: 3.09086  Sterimol/B2: 3.76781  Sterimol/B3: 4.01212
  Sterimol/B4: 9.03805  Sterimol/L: 16.867 
 
 Surface and Volume Properties
  Accessible surface: 717.924  Positive charged surface: 514.638  Negative charged surface: 203.286  Volume: 374.75
  Hydrophobic surface: 516.101  Hydrophilic surface: 201.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.