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CHEMDIV-ZINC04732348

 MMsINC code: MMs00945490
Type: Neutral
Formula: C18H19BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)Nc2cc(OC)ccc2)c2N(C(=O)C)C(Cc2c1)C
InChI:   InChI=1/C18H19BrN2O4S/c1-11-7-13-8-14(19)9-17(18(13)21(11)12(2)22)26(23,24)20-15-5-4-6-16(10-15)25-3/h4-6,8-11,20H,7H2,1-3H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.33 g/mol  logS: -4.80203  SlogP: 3.55597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712446  Sterimol/B1: 3.34947  Sterimol/B2: 4.43614  Sterimol/B3: 5.08197
  Sterimol/B4: 5.24501  Sterimol/L: 16.3604 
 
 Surface and Volume Properties
  Accessible surface: 586.081  Positive charged surface: 335.545  Negative charged surface: 250.536  Volume: 348.5
  Hydrophobic surface: 483.801  Hydrophilic surface: 102.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.