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CHEMDIV-ZINC02959670

 MMsINC code: MMs00898570
Type: Neutral
Formula: C23H20N4O2S
SMILES:   S(C(CC)C(=O)NCc1occc1)C=1n2c(nc3c2cccc3)-c2c(N=1)cccc2
InChI:   InChI=1/C23H20N4O2S/c1-2-20(22(28)24-14-15-8-7-13-29-15)30-23-26-17-10-4-3-9-16(17)21-25-18-11-5-6-12-19(18)27(21)23/h3-13,20H,2,14H2,1H3,(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -8.31355  SlogP: 5.2401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873872  Sterimol/B1: 2.34642  Sterimol/B2: 2.53564  Sterimol/B3: 5.94118
  Sterimol/B4: 11.1951  Sterimol/L: 18.319 
 
 Surface and Volume Properties
  Accessible surface: 682.127  Positive charged surface: 377.612  Negative charged surface: 304.515  Volume: 389
  Hydrophobic surface: 579.593  Hydrophilic surface: 102.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.