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CHEMDIV-ZINC03007013

 MMsINC code: MMs00901020
Type: Neutral
Formula: C24H31N3O5S2
SMILES:   s1c2c(CCN(C2)CC)c(C(OC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)c
c1
InChI:   InChI=1/C24H31N3O5S2/c1-4-26-14-12-19-20(15-26)33-23(21(19)24(29)32-3)25-22(28)17-8-10-18(11-9-17)34(30,31)27-13-6-5-7-16(27)2/h8-11,16H,4-7,12-15H2,1-3H3,(H,25,28)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=129.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.66 g/mol  logS: -5.23198  SlogP: 3.99447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302058  Sterimol/B1: 2.22014  Sterimol/B2: 3.82144  Sterimol/B3: 4.28783
  Sterimol/B4: 8.8791  Sterimol/L: 22.2441 
 
 Surface and Volume Properties
  Accessible surface: 774.795  Positive charged surface: 523.656  Negative charged surface: 251.138  Volume: 455.75
  Hydrophobic surface: 619.713  Hydrophilic surface: 155.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00901021
CHEMDIV-ZINC03007013