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ASINEX-ZINC04387005

 MMsINC code: MMs00331849
Type: Neutral
Formula: C15H15N3O3S
SMILES:   S(C)C=1NC(=O)C2=C(NC(=O)CC2c2cc(OC)ccc2)N=1
InChI:   InChI=1/C15H15N3O3S/c1-21-9-5-3-4-8(6-9)10-7-11(19)16-13-12(10)14(20)18-15(17-13)22-2/h3-6,10H,7H2,1-2H3,(H2,16,17,18,19,20)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -4.03643  SlogP: 1.3591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167397  Sterimol/B1: 3.05068  Sterimol/B2: 4.03413  Sterimol/B3: 4.67051
  Sterimol/B4: 6.68065  Sterimol/L: 15.8444 
 
 Surface and Volume Properties
  Accessible surface: 524.249  Positive charged surface: 323.185  Negative charged surface: 201.064  Volume: 277.375
  Hydrophobic surface: 323.329  Hydrophilic surface: 200.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.