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ANALYTICONDISCOVERY-ZINC05398240

 MMsINC code: MMs00036145
Type: Neutral
Formula: C18H26N4O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)NC(C)C
InChI:   InChI=1/C18H26N4O5S/c1-11(2)19-18(26)21-7-8-22(16(24)14-6-5-9-28-14)13(10-21)15(23)20-12(3)17(25)27-4/h5-6,9,11-13H,7-8,10H2,1-4H3,(H,19,26)(H,20,23)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=134.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.495 g/mol  logS: -2.8507  SlogP: 0.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767573  Sterimol/B1: 2.15375  Sterimol/B2: 2.76754  Sterimol/B3: 5.23363
  Sterimol/B4: 10.3906  Sterimol/L: 18.6432 
 
 Surface and Volume Properties
  Accessible surface: 694.35  Positive charged surface: 465.038  Negative charged surface: 229.312  Volume: 375.125
  Hydrophobic surface: 521.747  Hydrophilic surface: 172.603
 
 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.