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ASINEX-ZINC04132722

 MMsINC code: MMs00308669
Type: Neutral
Formula: C21H29N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)c(cc(c2)C)C)CCCO)NCC1OCCC1
InChI:   InChI=1/C21H29N3O3S/c1-14-9-15(2)19-16(10-14)11-17(20(26)23-19)13-24(6-4-7-25)21(28)22-12-18-5-3-8-27-18/h9-11,18,25H,3-8,12-13H2,1-2H3,(H,22,28)(H,23,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=72.2802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -4.9148  SlogP: 2.37684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765752  Sterimol/B1: 2.22473  Sterimol/B2: 4.09873  Sterimol/B3: 4.61311
  Sterimol/B4: 10.0921  Sterimol/L: 17.3353 
 
 Surface and Volume Properties
  Accessible surface: 697.152  Positive charged surface: 490.166  Negative charged surface: 206.986  Volume: 392.625
  Hydrophobic surface: 538.857  Hydrophilic surface: 158.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.