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CHEMDIV-ZINC06841096

 MMsINC code: MMs01045913
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2N=C3N(CCCC3)C(=O)c2c(C)c1C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C20H21N3O2S/c1-12-6-8-14(9-7-12)11-21-18(24)17-13(2)16-19(26-17)22-15-5-3-4-10-23(15)20(16)25/h6-9H,3-5,10-11H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.18611  SlogP: 4.23104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288673  Sterimol/B1: 2.5859  Sterimol/B2: 3.60994  Sterimol/B3: 3.63796
  Sterimol/B4: 7.24915  Sterimol/L: 19.9298 
 
 Surface and Volume Properties
  Accessible surface: 631.112  Positive charged surface: 393.668  Negative charged surface: 237.445  Volume: 347.625
  Hydrophobic surface: 542.54  Hydrophilic surface: 88.572
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.