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MAYBRIDGE-ZINC04334025

 MMsINC code: MMs02167600
Type: Ionized
Formula: C21H23N4O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C1c2c(-c3c1cccc3)cccc2)c1ncn(c1)C
InChI:   InChI=1/C21H22N4O2S/c1-23-14-20(22-15-23)28(26,27)25-12-10-24(11-13-25)21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-9,14-15,21H,10-13H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -4.44695  SlogP: 1.534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743186  Sterimol/B1: 3.5735  Sterimol/B2: 4.41853  Sterimol/B3: 5.10336
  Sterimol/B4: 6.56075  Sterimol/L: 17.0627 
 
 Surface and Volume Properties
  Accessible surface: 641.723  Positive charged surface: 422.489  Negative charged surface: 213.141  Volume: 372.625
  Hydrophobic surface: 547.357  Hydrophilic surface: 94.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02167599
MAYBRIDGE-ZINC04334025