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ASINEX-ZINC04160459

 MMsINC code: MMs00311912
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CC1OCCC1)NCCOC
InChI:   InChI=1/C20H25N3O5S/c1-25-6-4-21-20(29)23(11-15-3-2-5-26-15)10-14-7-13-8-17-18(28-12-27-17)9-16(13)22-19(14)24/h7-9,15H,2-6,10-12H2,1H3,(H,21,29)(H,22,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=88.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -4.37892  SlogP: 1.7527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152547  Sterimol/B1: 3.34829  Sterimol/B2: 3.80728  Sterimol/B3: 5.8901
  Sterimol/B4: 6.57899  Sterimol/L: 18.1305 
 
 Surface and Volume Properties
  Accessible surface: 649.707  Positive charged surface: 485.748  Negative charged surface: 163.959  Volume: 383.375
  Hydrophobic surface: 482.508  Hydrophilic surface: 167.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.