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CHEMBRIDGE-ZINC04426901

 MMsINC code: MMs00769418
Type: Neutral
Formula: C23H31N5OS
SMILES:   s1c2c(nc1N1N=C(CCC)C(\C=N\CCCNC3CCCCC3)C1=O)cccc2
InChI:   InChI=1/C23H31N5OS/c1-2-9-19-18(16-24-14-8-15-25-17-10-4-3-5-11-17)22(29)28(27-19)23-26-20-12-6-7-13-21(20)30-23/h6-7,12-13,16-18,25H,2-5,8-11,14-15H2,1H3/b24-16+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=55.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.601 g/mol  logS: -5.50271  SlogP: 4.7984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034376  Sterimol/B1: 2.055  Sterimol/B2: 3.17314  Sterimol/B3: 4.61033
  Sterimol/B4: 12.4476  Sterimol/L: 21.9273 
 
 Surface and Volume Properties
  Accessible surface: 788.909  Positive charged surface: 555.894  Negative charged surface: 233.015  Volume: 424
  Hydrophobic surface: 665.138  Hydrophilic surface: 123.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00769419
CHEMBRIDGE-ZINC04426901