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CHEMDIV-ZINC06749446

 MMsINC code: MMs01012148
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NC(CCc2ccccc2)C)cc1C
InChI:   InChI=1/C23H26N4O2S/c1-4-21-25-26(23(29)19-13-20-18(27(19)21)12-16(3)30-20)14-22(28)24-15(2)10-11-17-8-6-5-7-9-17/h5-9,12-13,15H,4,10-11,14H2,1-3H3,(H,24,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=92.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -5.18068  SlogP: 4.17609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044344  Sterimol/B1: 2.49152  Sterimol/B2: 3.6131  Sterimol/B3: 3.94347
  Sterimol/B4: 8.28228  Sterimol/L: 22.2001 
 
 Surface and Volume Properties
  Accessible surface: 739.582  Positive charged surface: 434.606  Negative charged surface: 304.976  Volume: 409.875
  Hydrophobic surface: 610.021  Hydrophilic surface: 129.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.