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CHEMDIV-ZINC03911615

 MMsINC code: MMs00921003
Type: Tautomer
Formula: C22H21N3S
SMILES:   S(C)c1ccc(cc1)-c1nc2n(c1Nc1ccc(cc1)C)C(=CC=C2)C
InChI:   InChI=1/C22H21N3S/c1-15-7-11-18(12-8-15)23-22-21(17-9-13-19(26-3)14-10-17)24-20-6-4-5-16(2)25(20)22/h4-14,23H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.497 g/mol  logS: -6.74396  SlogP: 6.21162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180319  Sterimol/B1: 2.17316  Sterimol/B2: 2.85199  Sterimol/B3: 5.39706
  Sterimol/B4: 10.3319  Sterimol/L: 16.0149 
 
 Surface and Volume Properties
  Accessible surface: 626.602  Positive charged surface: 350.577  Negative charged surface: 276.025  Volume: 358.625
  Hydrophobic surface: 563.795  Hydrophilic surface: 62.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00921002
CHEMDIV-ZINC03911615