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ENAMINE-ZINC03345469

 MMsINC code: MMs01385997
Type: Neutral
Formula: C20H24N4O3S
SMILES:   S(Cc1c(noc1C)C)c1nnc(n1CC1OCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H24N4O3S/c1-13-18(14(2)27-23-13)12-28-20-22-21-19(15-6-8-16(25-3)9-7-15)24(20)11-17-5-4-10-26-17/h6-9,17H,4-5,10-12H2,1-3H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -5.97262  SlogP: 4.56264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791323  Sterimol/B1: 2.40782  Sterimol/B2: 3.42725  Sterimol/B3: 6.03691
  Sterimol/B4: 8.13123  Sterimol/L: 18.8718 
 
 Surface and Volume Properties
  Accessible surface: 667.298  Positive charged surface: 443.417  Negative charged surface: 223.88  Volume: 375.125
  Hydrophobic surface: 569.152  Hydrophilic surface: 98.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.