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TOSLAB-ZINC04817763

 MMsINC code: MMs03949057
Type: Neutral
Formula: C21H21N5O2S
SMILES:   S\1CC(O)(N(/C/1=N\c1[nH]cnc1C(=O)NC)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H21N5O2S/c1-14-8-10-15(11-9-14)21(28)12-29-20(26(21)16-6-4-3-5-7-16)25-18-17(19(27)22-2)23-13-24-18/h3-11,13,28H,12H2,1-2H3,(H,22,27)(H,23,24)/b25-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.498 g/mol  logS: -5.90606  SlogP: 3.47542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262406  Sterimol/B1: 2.21736  Sterimol/B2: 2.60454  Sterimol/B3: 7.57878
  Sterimol/B4: 8.11549  Sterimol/L: 15.3212 
 
 Surface and Volume Properties
  Accessible surface: 659.491  Positive charged surface: 449.546  Negative charged surface: 209.945  Volume: 377
  Hydrophobic surface: 528.444  Hydrophilic surface: 131.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.