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ANALYTICONDISCOVERY-ZINC03840285

 MMsINC code: MMs00027123
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1cccc1C(=O)NC1CC2N(CC1)C(=O)N(C2=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H23N3O3S/c1-13(2)14-5-7-16(8-6-14)24-20(26)17-12-15(9-10-23(17)21(24)27)22-19(25)18-4-3-11-28-18/h3-8,11,13,15,17H,9-10,12H2,1-2H3,(H,22,25)/t15-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=67.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.55624  SlogP: 3.6011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538376  Sterimol/B1: 3.77593  Sterimol/B2: 3.85736  Sterimol/B3: 3.88068
  Sterimol/B4: 6.04183  Sterimol/L: 20.5328 
 
 Surface and Volume Properties
  Accessible surface: 649.047  Positive charged surface: 375.868  Negative charged surface: 273.179  Volume: 367.5
  Hydrophobic surface: 516.242  Hydrophilic surface: 132.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.