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CHEMDIV-ZINC03650641

 MMsINC code: MMs00914050
Type: Neutral
Formula: C23H28N4O4S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(cc3)CC)C(=O)c2c(S(=O)(=O)N2CCC(CC2)C)c
1C
InChI:   InChI=1/C23H28N4O4S2/c1-4-17-5-7-18(8-6-17)25-19(28)13-26-14-24-22-20(23(26)29)21(16(3)32-22)33(30,31)27-11-9-15(2)10-12-27/h5-8,14-15H,4,9-13H2,1-3H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=83.5018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.633 g/mol  logS: -6.42864  SlogP: 3.79379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976939  Sterimol/B1: 2.339  Sterimol/B2: 4.68194  Sterimol/B3: 6.43451
  Sterimol/B4: 7.32225  Sterimol/L: 19.3956 
 
 Surface and Volume Properties
  Accessible surface: 740.175  Positive charged surface: 473.187  Negative charged surface: 266.988  Volume: 439.5
  Hydrophobic surface: 565.23  Hydrophilic surface: 174.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.