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ASINEX-ZINC04131582

 MMsINC code: MMs00308119
Type: Neutral
Formula: C20H27N3O3S
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)C)CC1OCCC1)NCCOC
InChI:   InChI=1/C20H27N3O3S/c1-14-5-6-18-15(10-14)11-16(19(24)22-18)12-23(13-17-4-3-8-26-17)20(27)21-7-9-25-2/h5-6,10-11,17H,3-4,7-9,12-13H2,1-2H3,(H,21,27)(H,22,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=77.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -4.89774  SlogP: 2.33242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079196  Sterimol/B1: 3.9947  Sterimol/B2: 4.17298  Sterimol/B3: 4.50538
  Sterimol/B4: 7.69521  Sterimol/L: 17.3108 
 
 Surface and Volume Properties
  Accessible surface: 669.532  Positive charged surface: 493.7  Negative charged surface: 175.832  Volume: 377.875
  Hydrophobic surface: 555.136  Hydrophilic surface: 114.396
 
 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.