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IFLAB-ZINC04193659

 MMsINC code: MMs02027646
Type: Ionized
Formula: C21H28N3OS+
SMILES:   s1c2c(CCCC2)c(C([NH+]2CCCCC2)c2cccnc2)c1NC(=O)C
InChI:   InChI=1/C21H27N3OS/c1-15(25)23-21-19(17-9-3-4-10-18(17)26-21)20(16-8-7-11-22-14-16)24-12-5-2-6-13-24/h7-8,11,14,20H,2-6,9-10,12-13H2,1H3,(H,23,25)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.541 g/mol  logS: -3.75912  SlogP: 3.23394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.644531  Sterimol/B1: 2.40623  Sterimol/B2: 3.93216  Sterimol/B3: 8.07906
  Sterimol/B4: 10.735  Sterimol/L: 12.8086 
 
 Surface and Volume Properties
  Accessible surface: 615.324  Positive charged surface: 450.315  Negative charged surface: 165.009  Volume: 373
  Hydrophobic surface: 545.119  Hydrophilic surface: 70.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02027645
IFLAB-ZINC04193659