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ENAMINE-ZINC03439881

 MMsINC code: MMs01443344
Type: Neutral
Formula: C24H28N6O3S
SMILES:   S(CC(=O)c1[nH]c(C)c(C(=O)C)c1C)c1nnc(n1-c1ncccc1)CN1CCCCCC1=
O
InChI:   InChI=1/C24H28N6O3S/c1-15-22(17(3)31)16(2)26-23(15)18(32)14-34-24-28-27-20(30(24)19-9-6-7-11-25-19)13-29-12-8-4-5-10-21(29)33/h6-7,9,11,26H,4-5,8,10,12-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=103.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.593 g/mol  logS: -4.36706  SlogP: 3.95384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720927  Sterimol/B1: 3.91363  Sterimol/B2: 4.46262  Sterimol/B3: 5.18215
  Sterimol/B4: 7.74125  Sterimol/L: 19.1256 
 
 Surface and Volume Properties
  Accessible surface: 749.513  Positive charged surface: 473.141  Negative charged surface: 276.372  Volume: 450.25
  Hydrophobic surface: 553.739  Hydrophilic surface: 195.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.