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PUBCHEM-ZINC02948952

 MMsINC code: MMs02964942
Type: Ionized
Formula: C25H32N5OS+
SMILES:   S=C1N=C(NCc2ccc(cc2)C(=O)NCCC[NH+]2CCCCCC2)c2c(N1)cccc2
InChI:   InChI=1/C25H31N5OS/c31-24(26-14-7-17-30-15-5-1-2-6-16-30)20-12-10-19(11-13-20)18-27-23-21-8-3-4-9-22(21)28-25(32)29-23/h3-4,8-13H,1-2,5-7,14-18H2,(H,26,31)(H2,27,28,29,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.631 g/mol  logS: -6.21285  SlogP: 2.7786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315369  Sterimol/B1: 2.88367  Sterimol/B2: 3.55916  Sterimol/B3: 4.1836
  Sterimol/B4: 8.31254  Sterimol/L: 22.4596 
 
 Surface and Volume Properties
  Accessible surface: 805.328  Positive charged surface: 537.799  Negative charged surface: 267.529  Volume: 451.25
  Hydrophobic surface: 612.27  Hydrophilic surface: 193.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Parent related molecule:


MMs02964941
PUBCHEM-ZINC02948952