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PUBCHEM-ZINC00648093

 MMsINC code: MMs02719995
Type: Neutral
Formula: C21H28N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1cc(sc1)CC)C(CC)(C)C
InChI:   InChI=1/C21H28N2O2S2/c1-5-14-9-12(11-26-14)19(25)23-20-17(18(22)24)15-8-7-13(10-16(15)27-20)21(3,4)6-2/h9,11,13H,5-8,10H2,1-4H3,(H2,22,24)(H,23,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=90.6681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.599 g/mol  logS: -7.40582  SlogP: 5.26421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297398  Sterimol/B1: 2.62656  Sterimol/B2: 3.17119  Sterimol/B3: 4.23282
  Sterimol/B4: 8.24784  Sterimol/L: 19.6939 
 
 Surface and Volume Properties
  Accessible surface: 673.42  Positive charged surface: 405.629  Negative charged surface: 267.792  Volume: 384.625
  Hydrophobic surface: 470.893  Hydrophilic surface: 202.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.