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ENAMINE-ZINC05603828

 MMsINC code: MMs01626983
Type: Neutral
Formula: C23H30N3O3S+
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C23H29N3O3S/c27-23(20-8-10-22(11-9-20)30(28,29)26-14-4-5-15-26)24-21-12-16-25(17-13-21)18-19-6-2-1-3-7-19/h1-3,6-11,21H,4-5,12-18H2,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -4.19073  SlogP: 1.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537986  Sterimol/B1: 2.48377  Sterimol/B2: 4.05214  Sterimol/B3: 4.30346
  Sterimol/B4: 7.83132  Sterimol/L: 19.685 
 
 Surface and Volume Properties
  Accessible surface: 726.951  Positive charged surface: 483.893  Negative charged surface: 243.059  Volume: 415
  Hydrophobic surface: 601.713  Hydrophilic surface: 125.238
 
 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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Ions/Tautomers related molecules


MMs01626984
ENAMINE-ZINC05603828