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IBS-ZINC02422090

 MMsINC code: MMs01858811
Type: Neutral
Formula: C21H28N4O2S
SMILES:   s1c2c(ncnc2NCC(O)C)c2c3CC(OCc3c(nc12)CC(C)C)(C)C
InChI:   InChI=1/C21H28N4O2S/c1-11(2)6-15-14-9-27-21(4,5)7-13(14)16-17-18(28-20(16)25-15)19(24-10-23-17)22-8-12(3)26/h10-12,26H,6-9H2,1-5H3,(H,22,23,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=90.3398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -5.84249  SlogP: 4.34834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393707  Sterimol/B1: 2.36707  Sterimol/B2: 2.50896  Sterimol/B3: 4.12509
  Sterimol/B4: 9.74899  Sterimol/L: 18.2167 
 
 Surface and Volume Properties
  Accessible surface: 669.764  Positive charged surface: 475.947  Negative charged surface: 188.909  Volume: 384.875
  Hydrophobic surface: 427.224  Hydrophilic surface: 242.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.