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ENAMINE-ZINC06843364

 MMsINC code: MMs01703616
Type: Neutral
Formula: C14H10N4O3S2
SMILES:   s1cccc1-c1oc(nn1)C(Sc1oc(nn1)-c1occc1)C
InChI:   InChI=1/C14H10N4O3S2/c1-8(11-15-17-13(20-11)10-5-3-7-22-10)23-14-18-16-12(21-14)9-4-2-6-19-9/h2-8H,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.391 g/mol  logS: -8.05901  SlogP: 4.3899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032344  Sterimol/B1: 2.36322  Sterimol/B2: 2.45249  Sterimol/B3: 4.87547
  Sterimol/B4: 5.36739  Sterimol/L: 20.448 
 
 Surface and Volume Properties
  Accessible surface: 575.828  Positive charged surface: 243.065  Negative charged surface: 332.763  Volume: 285
  Hydrophobic surface: 381.293  Hydrophilic surface: 194.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.