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CHEMDIV-ZINC06938212

 MMsINC code: MMs01065372
Type: Ionized
Formula: C23H27N4OS+
SMILES:   S(C)c1nc(-c2ccccc2)c(cn1)C(=O)NCCC[NH+](Cc1ccccc1)C
InChI:   InChI=1/C23H26N4OS/c1-27(17-18-10-5-3-6-11-18)15-9-14-24-22(28)20-16-25-23(29-2)26-21(20)19-12-7-4-8-13-19/h3-8,10-13,16H,9,14-15,17H2,1-2H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -6.29536  SlogP: 2.9667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790488  Sterimol/B1: 3.69488  Sterimol/B2: 4.47762  Sterimol/B3: 5.48923
  Sterimol/B4: 8.84905  Sterimol/L: 19.9206 
 
 Surface and Volume Properties
  Accessible surface: 750.819  Positive charged surface: 492.049  Negative charged surface: 257.104  Volume: 414.5
  Hydrophobic surface: 609.392  Hydrophilic surface: 141.427
 
 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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MMs01065371
CHEMDIV-ZINC06938212