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ANALYTICONDISCOVERY-ZINC05437518

 MMsINC code: MMs00038158
Type: Neutral
Formula: C20H27N5O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)N1CCOCC1
InChI:   InChI=1/C20H27N5O5S/c26-17-14(3-1-5-21-17)22-18(27)15-13-24(20(29)23-8-10-30-11-9-23)6-7-25(15)19(28)16-4-2-12-31-16/h2,4,12,14-15H,1,3,5-11,13H2,(H,21,26)(H,22,27)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=232.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.532 g/mol  logS: -2.37134  SlogP: -0.2785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697134  Sterimol/B1: 3.03053  Sterimol/B2: 3.14707  Sterimol/B3: 3.67711
  Sterimol/B4: 12.114  Sterimol/L: 15.3984 
 
 Surface and Volume Properties
  Accessible surface: 667.254  Positive charged surface: 491.736  Negative charged surface: 175.517  Volume: 394.625
  Hydrophobic surface: 531.689  Hydrophilic surface: 135.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.