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ASINEX-ZINC00907856

 MMsINC code: MMs00215671
Type: Neutral
Formula: C20H27N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(cc2C)C)CCO)NCC1OCCC1
InChI:   InChI=1/C20H27N3O3S/c1-13-8-14(2)17-10-15(19(25)22-18(17)9-13)12-23(5-6-24)20(27)21-11-16-4-3-7-26-16/h8-10,16,24H,3-7,11-12H2,1-2H3,(H,21,27)(H,22,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=80.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -5.02648  SlogP: 1.98674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119686  Sterimol/B1: 2.87297  Sterimol/B2: 3.5311  Sterimol/B3: 6.02597
  Sterimol/B4: 7.77057  Sterimol/L: 16.8584 
 
 Surface and Volume Properties
  Accessible surface: 660.593  Positive charged surface: 479.393  Negative charged surface: 181.2  Volume: 374.875
  Hydrophobic surface: 511.631  Hydrophilic surface: 148.962
 
 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.