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CHEMDIV-ZINC04194058

 MMsINC code: MMs00932217
Type: Ionized
Formula: C23H28N5OS+
SMILES:   S(CC(=O)Nc1cc2c(nc(N3CC[NH+](CC3)CC)cc2C)cc1)c1ccncc1
InChI:   InChI=1/C23H27N5OS/c1-3-27-10-12-28(13-11-27)22-14-17(2)20-15-18(4-5-21(20)26-22)25-23(29)16-30-19-6-8-24-9-7-19/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.577 g/mol  logS: -4.79525  SlogP: 2.39382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284992  Sterimol/B1: 2.19775  Sterimol/B2: 2.93652  Sterimol/B3: 5.18103
  Sterimol/B4: 6.84028  Sterimol/L: 23.5357 
 
 Surface and Volume Properties
  Accessible surface: 746.479  Positive charged surface: 530.85  Negative charged surface: 210.214  Volume: 421.625
  Hydrophobic surface: 575.68  Hydrophilic surface: 170.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs00932216
CHEMDIV-ZINC04194058