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CHEMDIV-ZINC06739122

 MMsINC code: MMs01007506
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)Nc1cc(ccc1)C)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c1-13-3-2-4-16(9-13)21-19(24)10-14-5-7-15(8-6-14)22-20-23-17-11-28(25,26)12-18(17)27-20/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=99.3091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.64381  SlogP: 2.85649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405971  Sterimol/B1: 4.00358  Sterimol/B2: 4.08288  Sterimol/B3: 4.27625
  Sterimol/B4: 4.84598  Sterimol/L: 21.8864 
 
 Surface and Volume Properties
  Accessible surface: 679.006  Positive charged surface: 397.641  Negative charged surface: 281.364  Volume: 367.25
  Hydrophobic surface: 496.698  Hydrophilic surface: 182.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.