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ANALYTICONDISCOVERY-ZINC08253843

 MMsINC code: MMs00038537
Type: Neutral
Formula: C22H27N3O3S
SMILES:   S=C1N(C2C3OC(=O)C(CC3O)C2N1CC(C)C)Cc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H27N3O3S/c1-12(2)9-24-18-15-8-17(26)20(28-21(15)27)19(18)25(22(24)29)11-13-10-23(3)16-7-5-4-6-14(13)16/h4-7,10,12,15,17-20,26H,8-9,11H2,1-3H3/t15-,17-,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -4.37583  SlogP: 2.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110826  Sterimol/B1: 2.98899  Sterimol/B2: 3.29994  Sterimol/B3: 4.63912
  Sterimol/B4: 8.27739  Sterimol/L: 15.1239 
 
 Surface and Volume Properties
  Accessible surface: 618.195  Positive charged surface: 413.847  Negative charged surface: 199.442  Volume: 390.125
  Hydrophobic surface: 450.173  Hydrophilic surface: 168.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.