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CHEMDIV-ZINC00427517

 MMsINC code: MMs00852272
Type: Neutral
Formula: C21H22N3S+
SMILES:   s1cc(cc1)-c1[nH+]c2n(c1Nc1ccc(cc1)C(C)C)C(=CC=C2)C
InChI:   InChI=1/C21H21N3S/c1-14(2)16-7-9-18(10-8-16)22-21-20(17-11-12-25-13-17)23-19-6-4-5-15(3)24(19)21/h4-14,22H,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -6.38236  SlogP: 5.7853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788181  Sterimol/B1: 2.35745  Sterimol/B2: 3.76151  Sterimol/B3: 3.86215
  Sterimol/B4: 9.58  Sterimol/L: 16.3408 
 
 Surface and Volume Properties
  Accessible surface: 602.824  Positive charged surface: 367.678  Negative charged surface: 235.146  Volume: 353.125
  Hydrophobic surface: 517.473  Hydrophilic surface: 85.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00852273
CHEMDIV-ZINC00427517