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ANALYTICONDISCOVERY-ZINC08300028

 MMsINC code: MMs00041350
Type: Ionized
Formula: C19H24N3O2S+
SMILES:   S(=O)(=O)(NCC1[NH+]2CC(C(C1)CC2)C=C)c1c2ncccc2ccc1
InChI:   InChI=1/C19H23N3O2S/c1-2-14-13-22-10-8-16(14)11-17(22)12-21-25(23,24)18-7-3-5-15-6-4-9-20-19(15)18/h2-7,9,14,16-17,21H,1,8,10-13H2/p+1/t14-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -3.02861  SlogP: 0.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117225  Sterimol/B1: 2.43244  Sterimol/B2: 3.08485  Sterimol/B3: 4.76523
  Sterimol/B4: 8.4642  Sterimol/L: 13.9755 
 
 Surface and Volume Properties
  Accessible surface: 570.527  Positive charged surface: 374.992  Negative charged surface: 189.865  Volume: 341.625
  Hydrophobic surface: 444.515  Hydrophilic surface: 126.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00041349
ANALYTICONDISCOVERY-ZINC08300028