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IFLAB-ZINC04138880

 MMsINC code: MMs02021238
Type: Neutral
Formula: C20H21N5O3S
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)CC
InChI:   InChI=1/C20H21N5O3S/c1-4-14-21-17-16(19(27)24(3)20(28)23(17)2)18(22-14)29-11-15(26)25-10-9-12-7-5-6-8-13(12)25/h5-8H,4,9-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.486 g/mol  logS: -4.54107  SlogP: 2.36214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193386  Sterimol/B1: 2.05853  Sterimol/B2: 2.47424  Sterimol/B3: 3.8287
  Sterimol/B4: 9.27589  Sterimol/L: 17.168 
 
 Surface and Volume Properties
  Accessible surface: 637.311  Positive charged surface: 448.243  Negative charged surface: 189.068  Volume: 370.625
  Hydrophobic surface: 473.018  Hydrophilic surface: 164.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.