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CHEMDIV-ZINC05066795

 MMsINC code: MMs00986350
Type: Ionized
Formula: C19H25ClN3O2S+
SMILES:   Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NCC2[NH+](CCC2)CC)cc1
InChI:   InChI=1/C19H24ClN3O2S/c1-3-23-8-4-5-14(23)11-21-18(24)12-26-17-10-19(25)22(2)16-7-6-13(20)9-15(16)17/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3,(H,21,24)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.947 g/mol  logS: -4.82658  SlogP: 1.5739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559108  Sterimol/B1: 2.53387  Sterimol/B2: 4.9641  Sterimol/B3: 5.82892
  Sterimol/B4: 6.7089  Sterimol/L: 18.6492 
 
 Surface and Volume Properties
  Accessible surface: 663.369  Positive charged surface: 432.952  Negative charged surface: 230.416  Volume: 372.5
  Hydrophobic surface: 510.53  Hydrophilic surface: 152.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00986349
CHEMDIV-ZINC05066795