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ASINEX-ZINC00780202

 MMsINC code: MMs00160105
Type: Neutral
Formula: C22H31N5O4S
SMILES:   S(=O)(=O)(NC(C)(C)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c(
OCC)cc1
InChI:   InChI=1/C22H31N5O4S/c1-9-31-15-11-10-13(32(29,30)26-22(5,6)7)12-14(15)19-23-16-17(20(28)24-19)27(8)25-18(16)21(2,3)4/h10-12,26H,9H2,1-8H3,(H,23,24,28)

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Potential Energy
Epot(MMFF94)=84.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.587 g/mol  logS: -4.55822  SlogP: 3.374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754991  Sterimol/B1: 2.57308  Sterimol/B2: 4.25185  Sterimol/B3: 4.38631
  Sterimol/B4: 10.1745  Sterimol/L: 17.2054 
 
 Surface and Volume Properties
  Accessible surface: 685.581  Positive charged surface: 461.173  Negative charged surface: 224.408  Volume: 427
  Hydrophobic surface: 428.381  Hydrophilic surface: 257.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.