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CHEMBLOCK-ZINC01439924

 MMsINC code: MMs00526154
Type: Ionized
Formula: C21H22N3O2S+
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N=C1N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C21H21N3O2S/c25-18-8-4-7-17(13-18)14-19-20(26)22-21(27-19)24-11-9-23(10-12-24)15-16-5-2-1-3-6-16/h1-8,13-14,25H,9-12,15H2/p+1/b19-14-

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Potential Energy
Epot(MMFF94)=75.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.50773  SlogP: 2.0296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615088  Sterimol/B1: 2.69474  Sterimol/B2: 3.6307  Sterimol/B3: 4.34171
  Sterimol/B4: 8.0609  Sterimol/L: 17.8917 
 
 Surface and Volume Properties
  Accessible surface: 662.681  Positive charged surface: 425.821  Negative charged surface: 236.86  Volume: 365.75
  Hydrophobic surface: 486.916  Hydrophilic surface: 175.765
 
 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:


MMs00526153
CHEMBLOCK-ZINC01439924