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ASINEX-ZINC01340168

 MMsINC code: MMs00239529
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(C(=O)C(C)(C)C)C1CCCCC1
InChI:   InChI=1/C22H31N3O2S/c1-22(2,3)21(27)25(14-9-5-4-6-10-14)13-17-23-19(26)18-15-11-7-8-12-16(15)28-20(18)24-17/h14H,4-13H2,1-3H3,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -5.39566  SlogP: 4.60764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15201  Sterimol/B1: 2.00362  Sterimol/B2: 4.3727  Sterimol/B3: 4.75299
  Sterimol/B4: 9.16084  Sterimol/L: 15.9103 
 
 Surface and Volume Properties
  Accessible surface: 629.524  Positive charged surface: 444.64  Negative charged surface: 184.884  Volume: 389.5
  Hydrophobic surface: 495.503  Hydrophilic surface: 134.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.