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PUBCHEM-ZINC06046316

 MMsINC code: MMs03512714
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1c(C(=O)N(CC)CC)c(C)c(C#N)c1NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H21N3O2S/c1-4-25(5-2)22(27)19-14(3)18(13-23)21(28-19)24-20(26)17-12-8-10-15-9-6-7-11-16(15)17/h6-12H,4-5H2,1-3H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=157.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.55664  SlogP: 4.8157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225931  Sterimol/B1: 2.15699  Sterimol/B2: 3.59588  Sterimol/B3: 4.3265
  Sterimol/B4: 8.82982  Sterimol/L: 17.4841 
 
 Surface and Volume Properties
  Accessible surface: 641.955  Positive charged surface: 372.031  Negative charged surface: 259.138  Volume: 370.375
  Hydrophobic surface: 493.185  Hydrophilic surface: 148.77
 
 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.