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ASINEX-ZINC04160435

 MMsINC code: MMs00311884
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S=C(NC1CCCCC1)N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCO
InChI:   InChI=1/C20H25N3O4S/c24-7-6-23(20(28)21-15-4-2-1-3-5-15)11-14-8-13-9-17-18(27-12-26-17)10-16(13)22-19(14)25/h8-10,15,24H,1-7,11-12H2,(H,21,28)(H,22,25)

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Potential Energy
Epot(MMFF94)=71.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -4.80986  SlogP: 2.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641554  Sterimol/B1: 3.23364  Sterimol/B2: 4.48946  Sterimol/B3: 5.4716
  Sterimol/B4: 6.09647  Sterimol/L: 17.1394 
 
 Surface and Volume Properties
  Accessible surface: 635.231  Positive charged surface: 463.387  Negative charged surface: 171.844  Volume: 369.625
  Hydrophobic surface: 445.979  Hydrophilic surface: 189.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.