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ASINEX-ZINC05006880

 MMsINC code: MMs00434331
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S(CC(=O)N\N=C\c1ccc(N(CC)CC)cc1O)c1nc2c(cccc2)c(c1)C
InChI:   InChI=1/C23H26N4O2S/c1-4-27(5-2)18-11-10-17(21(28)13-18)14-24-26-22(29)15-30-23-12-16(3)19-8-6-7-9-20(19)25-23/h6-14,28H,4-5,15H2,1-3H3,(H,26,29)/b24-14+

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Potential Energy
Epot(MMFF94)=129.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -6.17959  SlogP: 4.33742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103597  Sterimol/B1: 2.0988  Sterimol/B2: 3.76763  Sterimol/B3: 4.52891
  Sterimol/B4: 6.18134  Sterimol/L: 22.6909 
 
 Surface and Volume Properties
  Accessible surface: 738.344  Positive charged surface: 471.895  Negative charged surface: 261.551  Volume: 413.375
  Hydrophobic surface: 520.976  Hydrophilic surface: 217.368
 
 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.