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CHEMDIV-ZINC04911414

 MMsINC code: MMs00964833
Type: Neutral
Formula: C22H23N3OS
SMILES:   S(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCCC2)ccc1
InChI:   InChI=1/C22H23N3OS/c1-27-17-10-6-9-16(13-17)23-21-14-19(18-11-4-5-12-20(18)25-21)22(26)24-15-7-2-3-8-15/h4-6,9-15H,2-3,7-8H2,1H3,(H,23,25)(H,24,26)

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Potential Energy
Epot(MMFF94)=90.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -6.02845  SlogP: 5.3727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350222  Sterimol/B1: 2.90178  Sterimol/B2: 3.97848  Sterimol/B3: 4.99149
  Sterimol/B4: 7.10027  Sterimol/L: 18.741 
 
 Surface and Volume Properties
  Accessible surface: 659.446  Positive charged surface: 393.558  Negative charged surface: 260.206  Volume: 368.875
  Hydrophobic surface: 561.459  Hydrophilic surface: 97.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.