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CHEMDIV-ZINC03007163

 MMsINC code: MMs00901083
Type: Ionized
Formula: C26H36N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2C
C(CCC2)C)cc1
InChI:   InChI=1/C26H35N3O5S2/c1-5-34-26(31)23-21-12-14-28(17(2)3)16-22(21)35-25(23)27-24(30)19-8-10-20(11-9-19)36(32,33)29-13-6-7-18(4)15-29/h8-11,17-18H,5-7,12-16H2,1-4H3,(H,27,30)/p+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=57.0351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.722 g/mol  logS: -5.73657  SlogP: 3.21347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540136  Sterimol/B1: 2.57468  Sterimol/B2: 3.48237  Sterimol/B3: 5.61646
  Sterimol/B4: 10.6344  Sterimol/L: 20.1843 
 
 Surface and Volume Properties
  Accessible surface: 823.114  Positive charged surface: 558.728  Negative charged surface: 264.386  Volume: 502.75
  Hydrophobic surface: 612.571  Hydrophilic surface: 210.543
 
 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:


MMs00901082
CHEMDIV-ZINC03007163