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IBS-ZINC06669554

 MMsINC code: MMs01964909
Type: Neutral
Formula: C19H21N3O4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)N)c1NC(=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C19H21N3O4S/c1-19(2)8-12-13(10-26-19)27-18(14(12)15(20)23)22-17(25)16(24)21-9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)

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Potential Energy
Epot(MMFF94)=94.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -4.85198  SlogP: 2.48597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389981  Sterimol/B1: 3.13796  Sterimol/B2: 4.0188  Sterimol/B3: 4.18266
  Sterimol/B4: 6.01066  Sterimol/L: 19.768 
 
 Surface and Volume Properties
  Accessible surface: 648.518  Positive charged surface: 395.295  Negative charged surface: 253.222  Volume: 351.625
  Hydrophobic surface: 403.019  Hydrophilic surface: 245.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.