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PUBCHEM-ZINC06469997

 MMsINC code: MMs03751488
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1cc(nc1-c1ccccc1)-c1n(CC2OCCC2)c(C)c(c1)C(=O)NCCOC
InChI:   InChI=1/C23H27N3O3S/c1-16-19(22(27)24-10-12-28-2)13-21(26(16)14-18-9-6-11-29-18)20-15-30-23(25-20)17-7-4-3-5-8-17/h3-5,7-8,13,15,18H,6,9-12,14H2,1-2H3,(H,24,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=107.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.93856  SlogP: 4.40862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802848  Sterimol/B1: 1.969  Sterimol/B2: 2.14137  Sterimol/B3: 5.39769
  Sterimol/B4: 13.6773  Sterimol/L: 16.6536 
 
 Surface and Volume Properties
  Accessible surface: 730.053  Positive charged surface: 499.619  Negative charged surface: 230.434  Volume: 408.625
  Hydrophobic surface: 662.009  Hydrophilic surface: 68.044
 
 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.