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ASINEX-ZINC00791207

 MMsINC code: MMs00164925
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2N=CN(C(CC)C(OCC)=O)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C20H21N3O4S/c1-4-14(20(26)27-5-2)23-11-21-18-15(19(23)25)12(3)16(28-18)17(24)22-13-9-7-6-8-10-13/h6-11,14H,4-5H2,1-3H3,(H,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.8095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.49449  SlogP: 3.76612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510366  Sterimol/B1: 2.17454  Sterimol/B2: 3.11999  Sterimol/B3: 4.77607
  Sterimol/B4: 6.90892  Sterimol/L: 21.1863 
 
 Surface and Volume Properties
  Accessible surface: 669.433  Positive charged surface: 394.008  Negative charged surface: 275.424  Volume: 367
  Hydrophobic surface: 520.213  Hydrophilic surface: 149.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.