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ANALYTICONDISCOVERY-ZINC04201058

 MMsINC code: MMs00029739
Type: Neutral
Formula: C21H30N4O6S
SMILES:   S(CC(=O)N1CCC(NC(=O)Nc2cc(OC)ccc2)C1C(=O)NCCCC(OC)=O)C
InChI:   InChI=1/C21H30N4O6S/c1-30-15-7-4-6-14(12-15)23-21(29)24-16-9-11-25(17(26)13-32-3)19(16)20(28)22-10-5-8-18(27)31-2/h4,6-7,12,16,19H,5,8-11,13H2,1-3H3,(H,22,28)(H2,23,24,29)/t16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=84.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.559 g/mol  logS: -3.55207  SlogP: 1.2186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0458181  Sterimol/B1: 2.02778  Sterimol/B2: 2.95138  Sterimol/B3: 4.48041
  Sterimol/B4: 13.883  Sterimol/L: 21.5892 
 
 Surface and Volume Properties
  Accessible surface: 819.232  Positive charged surface: 587.118  Negative charged surface: 232.114  Volume: 435
  Hydrophobic surface: 622.887  Hydrophilic surface: 196.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.