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PUBCHEM-ZINC05885053

 MMsINC code: MMs03428458
Type: Neutral
Formula: C19H20N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C=C(N=1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H20N2OS/c1-3-13(2)23-19-20-16(12-18(22)21-19)11-15-9-6-8-14-7-4-5-10-17(14)15/h4-10,12-13H,3,11H2,1-2H3,(H,20,21,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=44.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -6.57668  SlogP: 4.28367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170128  Sterimol/B1: 2.18026  Sterimol/B2: 4.65344  Sterimol/B3: 5.18753
  Sterimol/B4: 7.97643  Sterimol/L: 13.3323 
 
 Surface and Volume Properties
  Accessible surface: 532.989  Positive charged surface: 303.148  Negative charged surface: 220.396  Volume: 317.375
  Hydrophobic surface: 384.265  Hydrophilic surface: 148.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.