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CHEMDIV-ZINC03007013

 MMsINC code: MMs00901021
Type: Ionized
Formula: C24H32N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)CC)c(C(OC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC
2C)cc1
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)/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=54.5113 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: 0.0472443  Sterimol/B1: 2.99428  Sterimol/B2: 4.36838  Sterimol/B3: 4.72534
  Sterimol/B4: 8.599  Sterimol/L: 21.4132 
 
 Surface and Volume Properties
  Accessible surface: 787.485  Positive charged surface: 548.859  Negative charged surface: 238.627  Volume: 465.875
  Hydrophobic surface: 603.516  Hydrophilic surface: 183.969
 
 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:


MMs00901020
CHEMDIV-ZINC03007013