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NIH-ZINC03007206

MMsINC code: MMs02525529

Type: Neutral
Formula: C22H28N4O5S2
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)
cc1
InChI:   InChI=1/C22H28N4O5S2/c1-14(2)25-8-7-17-18(13-25)32-22(19(17)20(23)27)24-21(28)15-3-5-16(6-4-15)33(29,30)26-9-11-31-12-10-26/h3-6,14H,7-13H2,1-2H3,(H2,23,27)(H,24,28)

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Potential Energy
Epot(MMFF94)=113.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.621 g/mol  logS: -4.6397  SlogP: 2.15307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326857  Sterimol/B1: 2.43579  Sterimol/B2: 3.2384  Sterimol/B3: 4.46486
  Sterimol/B4: 7.54324  Sterimol/L: 21.631 
 
 Surface and Volume Properties
  Accessible surface: 753.813  Positive charged surface: 493.144  Negative charged surface: 260.669  Volume: 432.875
  Hydrophobic surface: 516.242  Hydrophilic surface: 237.571
 
 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


MMs02525530
NIH-ZINC03007206