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ENAMINE-ZINC06842759

 MMsINC code: MMs01703424
Type: Neutral
Formula: C21H26N4O3S
SMILES:   s1c2c(nc1C(N(C(=O)CN1C(=O)C3(NC1=O)CCCCCC3)C)C)cccc2
InChI:   InChI=1/C21H26N4O3S/c1-14(18-22-15-9-5-6-10-16(15)29-18)24(2)17(26)13-25-19(27)21(23-20(25)28)11-7-3-4-8-12-21/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,23,28)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=111.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -4.69947  SlogP: 3.556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830321  Sterimol/B1: 2.27725  Sterimol/B2: 2.34973  Sterimol/B3: 5.58895
  Sterimol/B4: 8.2067  Sterimol/L: 18.4382 
 
 Surface and Volume Properties
  Accessible surface: 662.906  Positive charged surface: 413.775  Negative charged surface: 249.13  Volume: 381.375
  Hydrophobic surface: 524.006  Hydrophilic surface: 138.9
 
 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.