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ASINEX-ZINC00854102

 MMsINC code: MMs00194253
Type: Neutral
Formula: C21H21N3O4S
SMILES:   s1c(ccc1[N+](=O)[O-])C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=
O)C
InChI:   InChI=1/C21H21N3O4S/c1-12(25)23-15-7-5-4-6-13(15)22-14-10-21(2,3)11-16(26)19(14)20(23)17-8-9-18(29-17)24(27)28/h4-9,20,22H,10-11H2,1-3H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -6.1669  SlogP: 4.9147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.299366  Sterimol/B1: 2.32573  Sterimol/B2: 2.82004  Sterimol/B3: 7.15402
  Sterimol/B4: 9.62531  Sterimol/L: 13.3196 
 
 Surface and Volume Properties
  Accessible surface: 600.783  Positive charged surface: 330.049  Negative charged surface: 270.734  Volume: 364.625
  Hydrophobic surface: 412.53  Hydrophilic surface: 188.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.