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ASINEX-ZINC00879741

 MMsINC code: MMs00205341
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CC1OCCC1)NCC
InChI:   InChI=1/C19H25N3O3S/c1-3-20-19(26)22(12-16-5-4-8-25-16)11-14-9-13-6-7-15(24-2)10-17(13)21-18(14)23/h6-7,9-10,16H,3-5,8,11-12H2,1-2H3,(H,20,26)(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.65877  SlogP: 2.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186318  Sterimol/B1: 2.85005  Sterimol/B2: 2.94658  Sterimol/B3: 6.53443
  Sterimol/B4: 7.61512  Sterimol/L: 16.3061 
 
 Surface and Volume Properties
  Accessible surface: 612.428  Positive charged surface: 441.22  Negative charged surface: 171.208  Volume: 357.25
  Hydrophobic surface: 475.277  Hydrophilic surface: 137.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.