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ANALYTICONDISCOVERY-ZINC04260747

 MMsINC code: MMs00034752
Type: Neutral
Formula: C20H21N3O4S
SMILES:   S(=O)(=O)(N1C2C(NC(=O)N(Cc3ccccc3)C2=O)CC1)c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O4S/c1-14-7-9-16(10-8-14)28(26,27)23-12-11-17-18(23)19(24)22(20(25)21-17)13-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3,(H,21,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -4.33482  SlogP: 2.14502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10142  Sterimol/B1: 2.90321  Sterimol/B2: 3.5282  Sterimol/B3: 5.88067
  Sterimol/B4: 7.16531  Sterimol/L: 16.7479 
 
 Surface and Volume Properties
  Accessible surface: 620.835  Positive charged surface: 366.659  Negative charged surface: 254.176  Volume: 357.625
  Hydrophobic surface: 495.044  Hydrophilic surface: 125.791
 
 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.