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CHEMBRIDGE-ZINC02722905

 MMsINC code: MMs00713992
Type: Ionized
Formula: C19H23N4O3S+
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C19H22N4O3S/c1-13-4-2-7-23-16(13)21-18-14(19(23)25)12-15(27-18)17(24)20-5-3-6-22-8-10-26-11-9-22/h2,4,7,12H,3,5-6,8-11H2,1H3,(H,20,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -3.66045  SlogP: 0.7425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485728  Sterimol/B1: 1.969  Sterimol/B2: 3.42847  Sterimol/B3: 4.99938
  Sterimol/B4: 7.37542  Sterimol/L: 20.6524 
 
 Surface and Volume Properties
  Accessible surface: 659.987  Positive charged surface: 444.171  Negative charged surface: 215.816  Volume: 357.125
  Hydrophobic surface: 520.094  Hydrophilic surface: 139.893
 
 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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MMs00713991
CHEMBRIDGE-ZINC02722905