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ANALYTICONDISCOVERY-ZINC05398293

 MMsINC code: MMs00036151
Type: Neutral
Formula: C23H25N5O3S
SMILES:   s1cccc1-c1nc(ncc1)NC1C2OCC(NC(=O)c3ccc(N(C)C)cc3)C2OC1
InChI:   InChI=1/C23H25N5O3S/c1-28(2)15-7-5-14(6-8-15)22(29)25-17-12-30-21-18(13-31-20(17)21)27-23-24-10-9-16(26-23)19-4-3-11-32-19/h3-11,17-18,20-21H,12-13H2,1-2H3,(H,25,29)(H,24,26,27)/t17-,18-,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=106.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.551 g/mol  logS: -5.15451  SlogP: 2.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161891  Sterimol/B1: 3.66125  Sterimol/B2: 3.67195  Sterimol/B3: 5.19084
  Sterimol/B4: 5.57829  Sterimol/L: 23.8701 
 
 Surface and Volume Properties
  Accessible surface: 758.258  Positive charged surface: 518.145  Negative charged surface: 240.113  Volume: 420.75
  Hydrophobic surface: 649.486  Hydrophilic surface: 108.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.