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ENAMINE-ZINC06881323

MMsINC code: MMs01709544

Type: Neutral
Formula: C19H29ClN3O3S+
SMILES:   Clc1cc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC2CCC(CC2)C)ccc1
InChI:   InChI=1/C19H28ClN3O3S/c1-15-5-7-17(8-6-15)21-19(24)14-22-9-11-23(12-10-22)27(25,26)18-4-2-3-16(20)13-18/h2-4,13,15,17H,5-12,14H2,1H3,(H,21,24)/p+1/t15-,17-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.6705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.978 g/mol  logS: -4.214  SlogP: 0.9241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091572  Sterimol/B1: 3.57052  Sterimol/B2: 4.74324  Sterimol/B3: 5.16758
  Sterimol/B4: 5.72019  Sterimol/L: 18.1359 
 
 Surface and Volume Properties
  Accessible surface: 665.493  Positive charged surface: 431.473  Negative charged surface: 234.02  Volume: 384.375
  Hydrophobic surface: 524.469  Hydrophilic surface: 141.024
 
 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


MMs01709545
ENAMINE-ZINC06881323