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CHEMSTAR-ZINC04122300

 MMsINC code: MMs01107090
Type: Ionized
Formula: C25H26ClN4OS+
SMILES:   Clc1ccc(cc1)C(=O)NC(=S)Nc1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C25H25ClN4OS/c26-21-8-6-20(7-9-21)24(31)28-25(32)27-22-10-12-23(13-11-22)30-16-14-29(15-17-30)18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H2,27,28,31,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.029 g/mol  logS: -7.2703  SlogP: 3.6383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258756  Sterimol/B1: 2.75402  Sterimol/B2: 3.18546  Sterimol/B3: 5.92024
  Sterimol/B4: 6.00394  Sterimol/L: 25.1634 
 
 Surface and Volume Properties
  Accessible surface: 781.966  Positive charged surface: 440.248  Negative charged surface: 341.718  Volume: 449.375
  Hydrophobic surface: 634.014  Hydrophilic surface: 147.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01107089
CHEMSTAR-ZINC04122300