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ENAMINE-ZINC03554893

 MMsINC code: MMs01505851
Type: Neutral
Formula: C16H21BrN4O4S
SMILES:   Brc1cc(S(=O)(=O)N2CCN(CC2)CN2C(=O)C(NC2=O)(C)C)ccc1
InChI:   InChI=1/C16H21BrN4O4S/c1-16(2)14(22)21(15(23)18-16)11-19-6-8-20(9-7-19)26(24,25)13-5-3-4-12(17)10-13/h3-5,10H,6-9,11H2,1-2H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=35.0021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.338 g/mol  logS: -3.23943  SlogP: 1.0433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103348  Sterimol/B1: 3.87718  Sterimol/B2: 4.53433  Sterimol/B3: 4.73537
  Sterimol/B4: 5.19342  Sterimol/L: 17.2235 
 
 Surface and Volume Properties
  Accessible surface: 631.572  Positive charged surface: 340.835  Negative charged surface: 290.737  Volume: 353.75
  Hydrophobic surface: 443.265  Hydrophilic surface: 188.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.