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IFLAB-ZINC05241194

 MMsINC code: MMs02081085
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2c(CCN(C2)C(OCC)=O)c(C#N)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C20H21N3O3S2/c1-3-26-20(25)23-9-8-15-16(11-21)19(28-17(15)12-23)22-18(24)13-6-5-7-14(10-13)27-4-2/h5-7,10H,3-4,8-9,12H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.80038  SlogP: 4.76505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196516  Sterimol/B1: 1.969  Sterimol/B2: 2.38887  Sterimol/B3: 4.48722
  Sterimol/B4: 9.77756  Sterimol/L: 21.5911 
 
 Surface and Volume Properties
  Accessible surface: 702.906  Positive charged surface: 434.194  Negative charged surface: 268.712  Volume: 379.875
  Hydrophobic surface: 483.421  Hydrophilic surface: 219.485
 
 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.