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CHEMDIV-ZINC04904639

 MMsINC code: MMs00962817
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1cccc1CNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)C1CCCC1
InChI:   InChI=1/C23H23N3O2S/c1-25-19-11-5-4-10-17(19)20-18(22(27)24-13-16-9-6-12-29-16)14-26(23(28)21(20)25)15-7-2-3-8-15/h4-6,9-12,14-15H,2-3,7-8,13H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=92.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -4.86947  SlogP: 4.9211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532563  Sterimol/B1: 3.60305  Sterimol/B2: 3.88629  Sterimol/B3: 4.20585
  Sterimol/B4: 7.74381  Sterimol/L: 16.4512 
 
 Surface and Volume Properties
  Accessible surface: 656.307  Positive charged surface: 392.166  Negative charged surface: 258.302  Volume: 384
  Hydrophobic surface: 594.427  Hydrophilic surface: 61.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.