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ANALYTICONDISCOVERY-ZINC04236190

 MMsINC code: MMs00031966
Type: Neutral
Formula: C20H23N3O4S
SMILES:   s1cccc1C(=O)NC1=CC=C2N(CC3CC2CN(C3)C(=O)CCOC)C1=O
InChI:   InChI=1/C20H23N3O4S/c1-27-7-6-18(24)22-10-13-9-14(12-22)16-5-4-15(20(26)23(16)11-13)21-19(25)17-3-2-8-28-17/h2-5,8,13-14H,6-7,9-12H2,1H3,(H,21,25)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=93.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -3.11924  SlogP: 1.6027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116437  Sterimol/B1: 2.22504  Sterimol/B2: 3.78436  Sterimol/B3: 4.65675
  Sterimol/B4: 10.9814  Sterimol/L: 15.7233 
 
 Surface and Volume Properties
  Accessible surface: 636.233  Positive charged surface: 425.471  Negative charged surface: 210.763  Volume: 365.875
  Hydrophobic surface: 540.593  Hydrophilic surface: 95.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.