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ENAMINE-ZINC06786014

 MMsINC code: MMs01696435
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CCN(CC1)C=O
InChI:   InChI=1/C21H22N4O3S/c26-14-24-7-9-25(10-8-24)21(28)18(23-20(27)19-6-3-11-29-19)12-15-13-22-17-5-2-1-4-16(15)17/h1-6,11,13-14,18,22H,7-10,12H2,(H,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -3.63523  SlogP: 1.87107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719148  Sterimol/B1: 3.22948  Sterimol/B2: 3.43038  Sterimol/B3: 3.80829
  Sterimol/B4: 9.72771  Sterimol/L: 16.5318 
 
 Surface and Volume Properties
  Accessible surface: 644.027  Positive charged surface: 379.647  Negative charged surface: 260.198  Volume: 374.875
  Hydrophobic surface: 495.669  Hydrophilic surface: 148.358
 
 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.