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ENAMINE-ZINC04836049

 MMsINC code: MMs01555770
Type: Neutral
Formula: C14H10BrN3O3S
SMILES:   Brc1ccccc1NC(=O)CSc1oc(nn1)-c1occc1
InChI:   InChI=1/C14H10BrN3O3S/c15-9-4-1-2-5-10(9)16-12(19)8-22-14-18-17-13(21-14)11-6-3-7-20-11/h1-7H,8H2,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.222 g/mol  logS: -7.62932  SlogP: 3.8229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00489716  Sterimol/B1: 2.22925  Sterimol/B2: 2.52187  Sterimol/B3: 2.97316
  Sterimol/B4: 6.64647  Sterimol/L: 19.7798 
 
 Surface and Volume Properties
  Accessible surface: 570.433  Positive charged surface: 233.316  Negative charged surface: 337.117  Volume: 289.25
  Hydrophobic surface: 415.972  Hydrophilic surface: 154.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.