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IFLAB-ZINC00938266

 MMsINC code: MMs01980811
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S=C(NC(=O)c1ccc(cc1)-c1ccccc1)N1CCNC(=O)C1CC
InChI:   InChI=1/C20H21N3O2S/c1-2-17-19(25)21-12-13-23(17)20(26)22-18(24)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,21,25)(H,22,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -6.40222  SlogP: 2.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461615  Sterimol/B1: 2.43886  Sterimol/B2: 3.19558  Sterimol/B3: 5.52957
  Sterimol/B4: 6.5974  Sterimol/L: 18.5668 
 
 Surface and Volume Properties
  Accessible surface: 609.055  Positive charged surface: 327.635  Negative charged surface: 270.872  Volume: 346.625
  Hydrophobic surface: 439.706  Hydrophilic surface: 169.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.