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COMGENEX-ZINC04917408

 MMsINC code: MMs01168380
Type: Ionized
Formula: C20H29ClN3O2S+
SMILES:   Clc1ccccc1C1SCC(N1C(=O)C(C)C)C(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C20H28ClN3O2S/c1-14(2)19(26)24-17(18(25)22-9-12-23-10-5-6-11-23)13-27-20(24)15-7-3-4-8-16(15)21/h3-4,7-8,14,17,20H,5-6,9-13H2,1-2H3,(H,22,25)/p+1/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.99 g/mol  logS: -4.19011  SlogP: 1.829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846615  Sterimol/B1: 2.63621  Sterimol/B2: 4.41163  Sterimol/B3: 4.51675
  Sterimol/B4: 7.79394  Sterimol/L: 18.5434 
 
 Surface and Volume Properties
  Accessible surface: 678.748  Positive charged surface: 450.733  Negative charged surface: 228.014  Volume: 397
  Hydrophobic surface: 536.634  Hydrophilic surface: 142.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01168379
COMGENEX-ZINC04917408