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COMGENEX-ZINC04589066

 MMsINC code: MMs01149937
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2n(Cc3ccccc3C)c(cc2cc1)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C21H23N3O2S/c1-14-4-2-3-5-17(14)13-24-18(12-16-8-11-27-21(16)24)20(26)23-9-6-15(7-10-23)19(22)25/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H2,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.00934  SlogP: 3.66342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183787  Sterimol/B1: 3.61005  Sterimol/B2: 4.96176  Sterimol/B3: 5.01723
  Sterimol/B4: 7.10871  Sterimol/L: 14.0898 
 
 Surface and Volume Properties
  Accessible surface: 591.346  Positive charged surface: 352.24  Negative charged surface: 232.852  Volume: 359.125
  Hydrophobic surface: 458.908  Hydrophilic surface: 132.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.