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ENAMINE-ZINC03570089

 MMsINC code: MMs01513429
Type: Neutral
Formula: C20H27BrN4O4S
SMILES:   Brc1cc(S(=O)(=O)N2CCN(CC2)CN2C(=O)C3(NC2=O)CCC(CC3)C)ccc1
InChI:   InChI=1/C20H27BrN4O4S/c1-15-5-7-20(8-6-15)18(26)25(19(27)22-20)14-23-9-11-24(12-10-23)30(28,29)17-4-2-3-16(21)13-17/h2-4,13,15H,5-12,14H2,1H3,(H,22,27)/t15-,20+

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Potential Energy
Epot(MMFF94)=41.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.43 g/mol  logS: -4.57137  SlogP: 2.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708425  Sterimol/B1: 3.07068  Sterimol/B2: 3.91795  Sterimol/B3: 5.35299
  Sterimol/B4: 6.95481  Sterimol/L: 19.3624 
 
 Surface and Volume Properties
  Accessible surface: 700.755  Positive charged surface: 405.582  Negative charged surface: 295.173  Volume: 412.25
  Hydrophobic surface: 543.156  Hydrophilic surface: 157.599
 
 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.