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CHEMDIV-ZINC04939052

 MMsINC code: MMs00971687
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c-2c(cc1C(=O)NCC1N(CCC1)CC)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C21H25N3O2S/c1-3-23-11-7-8-14(23)13-22-20(25)18-12-16-19(27-18)15-9-5-6-10-17(15)24(4-2)21(16)26/h5-6,9-10,12,14H,3-4,7-8,11,13H2,1-2H3,(H,22,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.05605  SlogP: 3.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425892  Sterimol/B1: 2.11063  Sterimol/B2: 3.49903  Sterimol/B3: 4.75214
  Sterimol/B4: 7.00661  Sterimol/L: 18.3963 
 
 Surface and Volume Properties
  Accessible surface: 649.489  Positive charged surface: 416.955  Negative charged surface: 232.533  Volume: 370.75
  Hydrophobic surface: 535.25  Hydrophilic surface: 114.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00971688
CHEMDIV-ZINC04939052