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COMGENEX-ZINC00961634

 MMsINC code: MMs01128059
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1cc(C)c(cc1)C)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C21H27N3O3S/c1-14-9-10-16(11-15(14)2)22-21(26)24(17-7-5-4-6-8-17)12-19-23-18(13-28-19)20(25)27-3/h9-11,13,17H,4-8,12H2,1-3H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.74518  SlogP: 5.17974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852523  Sterimol/B1: 2.76733  Sterimol/B2: 5.2573  Sterimol/B3: 6.0836
  Sterimol/B4: 6.60546  Sterimol/L: 17.6659 
 
 Surface and Volume Properties
  Accessible surface: 681.849  Positive charged surface: 460.917  Negative charged surface: 220.932  Volume: 384.375
  Hydrophobic surface: 606.838  Hydrophilic surface: 75.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.