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IFLAB-ZINC00958447

 MMsINC code: MMs01982522
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2N=CN(C(CC)C(OC)=O)C(=O)c2c(C)c1C(=O)Nc1ccccc1C
InChI:   InChI=1/C20H21N3O4S/c1-5-14(20(26)27-4)23-10-21-18-15(19(23)25)12(3)16(28-18)17(24)22-13-9-7-6-8-11(13)2/h6-10,14H,5H2,1-4H3,(H,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=84.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.32775  SlogP: 3.68444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650191  Sterimol/B1: 2.09875  Sterimol/B2: 3.38007  Sterimol/B3: 5.38798
  Sterimol/B4: 6.81961  Sterimol/L: 20.1552 
 
 Surface and Volume Properties
  Accessible surface: 658.626  Positive charged surface: 400.747  Negative charged surface: 257.879  Volume: 366.625
  Hydrophobic surface: 536.379  Hydrophilic surface: 122.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.