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IFLAB-ZINC04063592

 MMsINC code: MMs02011602
Type: Neutral
Formula: C20H19N3O3S2
SMILES:   S1\C(=C/c2cc(OC)ccc2)\C(=O)N(CCCC(=O)Nc2ncccc2)C1=S
InChI:   InChI=1/C20H19N3O3S2/c1-26-15-7-4-6-14(12-15)13-16-19(25)23(20(27)28-16)11-5-9-18(24)22-17-8-2-3-10-21-17/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,21,22,24)/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -5.42157  SlogP: 3.7103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454246  Sterimol/B1: 2.34195  Sterimol/B2: 4.56799  Sterimol/B3: 5.15316
  Sterimol/B4: 7.20751  Sterimol/L: 20.8562 
 
 Surface and Volume Properties
  Accessible surface: 695.357  Positive charged surface: 413.204  Negative charged surface: 282.153  Volume: 373.125
  Hydrophobic surface: 496.671  Hydrophilic surface: 198.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.