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ASINEX-ZINC04133188

 MMsINC code: MMs00308988
Type: Neutral
Formula: C21H29N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCC1)NCCCOC
InChI:   InChI=1/C21H29N3O3S/c1-26-11-5-10-22-21(28)24(17-6-3-4-7-17)14-16-12-15-8-9-18(27-2)13-19(15)23-20(16)25/h8-9,12-13,17H,3-7,10-11,14H2,1-2H3,(H,22,28)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -4.93687  SlogP: 3.1863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464743  Sterimol/B1: 2.9916  Sterimol/B2: 3.24799  Sterimol/B3: 4.71994
  Sterimol/B4: 9.16525  Sterimol/L: 19.0111 
 
 Surface and Volume Properties
  Accessible surface: 670.109  Positive charged surface: 492.457  Negative charged surface: 177.653  Volume: 388.25
  Hydrophobic surface: 541.882  Hydrophilic surface: 128.227
 
 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.