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COMGENEX-ZINC04917419

 MMsINC code: MMs01168383
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9952 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: 0.0749722  Sterimol/B1: 2.20787  Sterimol/B2: 2.80864  Sterimol/B3: 6.15332
  Sterimol/B4: 7.99404  Sterimol/L: 18.9257 
 
 Surface and Volume Properties
  Accessible surface: 669.708  Positive charged surface: 444.295  Negative charged surface: 225.413  Volume: 393.625
  Hydrophobic surface: 538.642  Hydrophilic surface: 131.066
 
 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:


MMs01168382
COMGENEX-ZINC04917419