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OTAVA-ZINC01172713

 MMsINC code: MMs02559292
Type: Neutral
Formula: C20H19N3O3S2
SMILES:   S1\C(=C\c2ccc(OCC)cc2)\C(=O)N(CCC(=O)Nc2ncccc2)C1=S
InChI:   InChI=1/C20H19N3O3S2/c1-2-26-15-8-6-14(7-9-15)13-16-19(25)23(20(27)28-16)12-10-18(24)22-17-5-3-4-11-21-17/h3-9,11,13H,2,10,12H2,1H3,(H,21,22,24)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -5.54701  SlogP: 3.7103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530771  Sterimol/B1: 2.17748  Sterimol/B2: 3.62165  Sterimol/B3: 4.13604
  Sterimol/B4: 11.0884  Sterimol/L: 18.3081 
 
 Surface and Volume Properties
  Accessible surface: 697.86  Positive charged surface: 404.113  Negative charged surface: 293.746  Volume: 374.25
  Hydrophobic surface: 481.85  Hydrophilic surface: 216.01
 
 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.