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ENAMINE-ZINC06589914

 MMsINC code: MMs01681024
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(Cc1ccc(cc1)C(=O)NCC1OCCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H21N3O2S/c24-19(21-12-16-4-3-11-25-16)15-9-7-14(8-10-15)13-26-20-22-17-5-1-2-6-18(17)23-20/h1-2,5-10,16H,3-4,11-13H2,(H,21,24)(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -6.03677  SlogP: 4.0304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025545  Sterimol/B1: 3.51276  Sterimol/B2: 3.60098  Sterimol/B3: 3.89278
  Sterimol/B4: 5.73679  Sterimol/L: 22.3195 
 
 Surface and Volume Properties
  Accessible surface: 674.694  Positive charged surface: 428.632  Negative charged surface: 246.062  Volume: 349.75
  Hydrophobic surface: 530.288  Hydrophilic surface: 144.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.