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CHEMDIV-ZINC06720650

 MMsINC code: MMs00999955
Type: Ionized
Formula: C21H25N4O3S+
SMILES:   s1cc(c2c1N=CN(CC(=O)NCCC[NH+]1CCOCC1)C2=O)-c1ccccc1
InChI:   InChI=1/C21H24N4O3S/c26-18(22-7-4-8-24-9-11-28-12-10-24)13-25-15-23-20-19(21(25)27)17(14-29-20)16-5-2-1-3-6-16/h1-3,5-6,14-15H,4,7-13H2,(H,22,26)/p+1

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Potential Energy
Epot(MMFF94)=58.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -4.91245  SlogP: 0.9521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052314  Sterimol/B1: 2.55511  Sterimol/B2: 3.49723  Sterimol/B3: 3.9147
  Sterimol/B4: 9.82729  Sterimol/L: 18.3465 
 
 Surface and Volume Properties
  Accessible surface: 692.521  Positive charged surface: 476.045  Negative charged surface: 216.475  Volume: 392.125
  Hydrophobic surface: 555.311  Hydrophilic surface: 137.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00999954
CHEMDIV-ZINC06720650