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IBS-ZINC04937224

 MMsINC code: MMs01908324
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2c(CCN(C2)Cc2ccccc2)c(C(OCC)=O)c1NC(=O)CC#N
InChI:   InChI=1/C20H21N3O3S/c1-2-26-20(25)18-15-9-11-23(12-14-6-4-3-5-7-14)13-16(15)27-19(18)22-17(24)8-10-21/h3-7H,2,8-9,11-13H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.49635  SlogP: 3.86805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601335  Sterimol/B1: 2.11305  Sterimol/B2: 2.9288  Sterimol/B3: 4.51447
  Sterimol/B4: 11.5322  Sterimol/L: 16.2981 
 
 Surface and Volume Properties
  Accessible surface: 665.526  Positive charged surface: 420.176  Negative charged surface: 245.35  Volume: 360.125
  Hydrophobic surface: 485.265  Hydrophilic surface: 180.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01908325
IBS-ZINC04937224