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IBS-ZINC02429109

 MMsINC code: MMs01861158
Type: Neutral
Formula: C21H27N5O2S
SMILES:   s1c2c(ncnc2NCC(O)C)c2c3CC(OCc3c(nc12)N1CCCC1)(C)C
InChI:   InChI=1/C21H27N5O2S/c1-12(27)9-22-18-17-16(23-11-24-18)15-13-8-21(2,3)28-10-14(13)19(25-20(15)29-17)26-6-4-5-7-26/h11-12,27H,4-10H2,1-3H3,(H,22,23,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=128.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -5.08794  SlogP: 3.75007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461746  Sterimol/B1: 3.14284  Sterimol/B2: 3.85304  Sterimol/B3: 5.59787
  Sterimol/B4: 7.42045  Sterimol/L: 17.4729 
 
 Surface and Volume Properties
  Accessible surface: 688.477  Positive charged surface: 516.324  Negative charged surface: 165.908  Volume: 388.375
  Hydrophobic surface: 465.933  Hydrophilic surface: 222.544
 
 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.