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CHEMDIV-ZINC03006914

 MMsINC code: MMs00900999
Type: Ionized
Formula: C24H32N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)C)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC
2C)cc1
InChI:   InChI=1/C24H31N3O5S2/c1-4-32-24(29)21-19-12-14-26(3)15-20(19)33-23(21)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)/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=52.8049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.668 g/mol  logS: -5.20759  SlogP: 2.57737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539149  Sterimol/B1: 2.51065  Sterimol/B2: 3.8381  Sterimol/B3: 5.24268
  Sterimol/B4: 9.64667  Sterimol/L: 20.6087 
 
 Surface and Volume Properties
  Accessible surface: 790.403  Positive charged surface: 555.613  Negative charged surface: 234.789  Volume: 466.875
  Hydrophobic surface: 591.085  Hydrophilic surface: 199.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00900998
CHEMDIV-ZINC03006914