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ENAMINE-ZINC03533598

 MMsINC code: MMs01495044
Type: Neutral
Formula: C19H25BrN4O3S
SMILES:   Brc1ccc(SCC(=O)N(CCCC)C=2C(=O)NC(=O)N(CCC)C=2N)cc1
InChI:   InChI=1/C19H25BrN4O3S/c1-3-5-11-23(15(25)12-28-14-8-6-13(20)7-9-14)16-17(21)24(10-4-2)19(27)22-18(16)26/h6-9H,3-5,10-12,21H2,1-2H3,(H,22,26,27)

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Potential Energy
Epot(MMFF94)=66.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.404 g/mol  logS: -5.96462  SlogP: 3.2595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940522  Sterimol/B1: 2.25148  Sterimol/B2: 3.80456  Sterimol/B3: 4.93964
  Sterimol/B4: 9.9298  Sterimol/L: 20.0045 
 
 Surface and Volume Properties
  Accessible surface: 707.599  Positive charged surface: 386.376  Negative charged surface: 321.222  Volume: 398.75
  Hydrophobic surface: 471.789  Hydrophilic surface: 235.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.