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CHEMDIV-ZINC03650490

 MMsINC code: MMs00913993
Type: Neutral
Formula: C21H24N4O6S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(OCC)cc3)C(=O)c2c(S(=O)(=O)N2CCOCC2)c1C
InChI:   InChI=1/C21H24N4O6S2/c1-3-31-16-6-4-15(5-7-16)23-17(26)12-24-13-22-20-18(21(24)27)19(14(2)32-20)33(28,29)25-8-10-30-11-9-25/h4-7,13H,3,8-12H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=107.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.577 g/mol  logS: -4.8392  SlogP: 2.23042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884542  Sterimol/B1: 2.67827  Sterimol/B2: 4.68124  Sterimol/B3: 6.6932
  Sterimol/B4: 6.70312  Sterimol/L: 21.1496 
 
 Surface and Volume Properties
  Accessible surface: 734.071  Positive charged surface: 481.401  Negative charged surface: 252.67  Volume: 421.5
  Hydrophobic surface: 562.508  Hydrophilic surface: 171.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.