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AURORAFEINCHEMIE-ZINC02296622

 MMsINC code: MMs00452490
Type: Neutral
Formula: C21H26N4OS
SMILES:   s1c2c(ncnc2NCC=C)c2c3CC(OCc3c(nc12)CC(C)C)(C)C
InChI:   InChI=1/C21H26N4OS/c1-6-7-22-19-18-17(23-11-24-19)16-13-9-21(4,5)26-10-14(13)15(8-12(2)3)25-20(16)27-18/h6,11-12H,1,7-10H2,2-5H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=97.9977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.532 g/mol  logS: -6.21405  SlogP: 5.15354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483047  Sterimol/B1: 2.37104  Sterimol/B2: 3.26195  Sterimol/B3: 3.40567
  Sterimol/B4: 9.77372  Sterimol/L: 17.5469 
 
 Surface and Volume Properties
  Accessible surface: 638.415  Positive charged surface: 433.49  Negative charged surface: 200.027  Volume: 371.625
  Hydrophobic surface: 408.094  Hydrophilic surface: 230.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.