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ASINEX-ZINC00792717

 MMsINC code: MMs00165427
Type: Neutral
Formula: C21H26N6O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3
=O)cc1
InChI:   InChI=1/C21H26N6O5S/c1-14-8-10-27(11-9-14)33(31,32)16-6-4-15(5-7-16)23-17(28)12-26-13-22-19-18(26)20(29)25(3)21(30)24(19)2/h4-7,13-14H,8-12H2,1-3H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=25.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.542 g/mol  logS: -3.86769  SlogP: 1.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497433  Sterimol/B1: 3.59191  Sterimol/B2: 4.21829  Sterimol/B3: 4.75196
  Sterimol/B4: 5.41134  Sterimol/L: 21.7387 
 
 Surface and Volume Properties
  Accessible surface: 736.643  Positive charged surface: 529.573  Negative charged surface: 207.069  Volume: 418.375
  Hydrophobic surface: 541.155  Hydrophilic surface: 195.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.