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ASINEX-ZINC04848351

 MMsINC code: MMs00378735
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H28N4O3S/c1-14-10-15(2)12-16(11-14)25(13-18(27)24-21(3,4)5)19(28)7-6-17(26)23-20-22-8-9-29-20/h8-12H,6-7,13H2,1-5H3,(H,24,27)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=93.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -4.81466  SlogP: 3.42654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115404  Sterimol/B1: 2.03851  Sterimol/B2: 4.24657  Sterimol/B3: 7.03687
  Sterimol/B4: 8.09011  Sterimol/L: 19.3483 
 
 Surface and Volume Properties
  Accessible surface: 732.815  Positive charged surface: 487.447  Negative charged surface: 245.368  Volume: 403.375
  Hydrophobic surface: 557.367  Hydrophilic surface: 175.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.