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PUBCHEM-ZINC02905581

 MMsINC code: MMs02957132
Type: Neutral
Formula: C16H19BrN2O3S
SMILES:   Brc1ccc(cc1)C1NC(=O)NC(=C)C1C(OCCSCC)=O
InChI:   InChI=1/C16H19BrN2O3S/c1-3-23-9-8-22-15(20)13-10(2)18-16(21)19-14(13)11-4-6-12(17)7-5-11/h4-7,13-14H,2-3,8-9H2,1H3,(H2,18,19,21)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.309 g/mol  logS: -4.65698  SlogP: 3.3247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751644  Sterimol/B1: 4.05439  Sterimol/B2: 4.1557  Sterimol/B3: 4.15599
  Sterimol/B4: 5.14602  Sterimol/L: 20.035 
 
 Surface and Volume Properties
  Accessible surface: 630.063  Positive charged surface: 350.406  Negative charged surface: 279.656  Volume: 331.125
  Hydrophobic surface: 436.812  Hydrophilic surface: 193.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.