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CHEMBRIDGE-ZINC01123515

 MMsINC code: MMs00665213
Type: Neutral
Formula: C21H26N2O3S2
SMILES:   s1c2c(CC(OC2)C(C)C)c(C(OCC)=O)c1NC(=S)NCc1ccccc1
InChI:   InChI=1/C21H26N2O3S2/c1-4-25-20(24)18-15-10-16(13(2)3)26-12-17(15)28-19(18)23-21(27)22-11-14-8-6-5-7-9-14/h5-9,13,16H,4,10-12H2,1-3H3,(H2,22,23,27)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=151.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.582 g/mol  logS: -6.27042  SlogP: 5.04147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464985  Sterimol/B1: 2.49744  Sterimol/B2: 2.674  Sterimol/B3: 4.80688
  Sterimol/B4: 10.0501  Sterimol/L: 20.5876 
 
 Surface and Volume Properties
  Accessible surface: 724.612  Positive charged surface: 459.126  Negative charged surface: 265.486  Volume: 394.25
  Hydrophobic surface: 532.983  Hydrophilic surface: 191.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.