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ENAMINE-ZINC06252779

 MMsINC code: MMs01660233
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CCCC1
InChI:   InChI=1/C20H21N3O2S/c24-19(18-8-5-11-26-18)22-17(20(25)23-9-3-4-10-23)12-14-13-21-16-7-2-1-6-15(14)16/h1-2,5-8,11,13,17,21H,3-4,9-10,12H2,(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -4.07591  SlogP: 3.19287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983364  Sterimol/B1: 2.26384  Sterimol/B2: 4.16765  Sterimol/B3: 4.81538
  Sterimol/B4: 7.86648  Sterimol/L: 15.2204 
 
 Surface and Volume Properties
  Accessible surface: 605.498  Positive charged surface: 359.069  Negative charged surface: 244.374  Volume: 349.625
  Hydrophobic surface: 503.715  Hydrophilic surface: 101.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.