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CHEMBRIDGE-ZINC04426901

 MMsINC code: MMs00769419
Type: Ionized
Formula: C23H32N5OS+
SMILES:   s1c2c(nc1N1N=C(CCC)C(\C=N\CCC[NH2+]C3CCCCC3)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/p+1/b24-16+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=44.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.609 g/mol  logS: -5.47832  SlogP: 3.7722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209187  Sterimol/B1: 2.17468  Sterimol/B2: 3.20168  Sterimol/B3: 3.84129
  Sterimol/B4: 11.544  Sterimol/L: 23.7523 
 
 Surface and Volume Properties
  Accessible surface: 800.791  Positive charged surface: 573.944  Negative charged surface: 226.847  Volume: 430.375
  Hydrophobic surface: 663.211  Hydrophilic surface: 137.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00769418
CHEMBRIDGE-ZINC04426901