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CHEMSTAR-ZINC04471512

 MMsINC code: MMs01111984
Type: Neutral
Formula: C14H11NO3S2
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C14H11NO3S2/c1-2-5-15-13(16)12(20-14(15)19)7-9-3-4-10-11(6-9)18-8-17-10/h2-4,6-7H,1,5,8H2/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -4.68928  SlogP: 2.8025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495125  Sterimol/B1: 2.90265  Sterimol/B2: 2.91107  Sterimol/B3: 3.47894
  Sterimol/B4: 7.07489  Sterimol/L: 13.6465 
 
 Surface and Volume Properties
  Accessible surface: 496.534  Positive charged surface: 256.304  Negative charged surface: 240.231  Volume: 264.125
  Hydrophobic surface: 262.695  Hydrophilic surface: 233.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.