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IFLAB-ZINC04275298

 MMsINC code: MMs02034070
Type: Neutral
Formula: C18H28N2O3S
SMILES:   s1c2c(CC(NC2(C)C)(C)C)c(C(OCC)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C18H28N2O3S/c1-8-23-16(22)12-11-9-17(4,5)20-18(6,7)13(11)24-15(12)19-14(21)10(2)3/h10,20H,8-9H2,1-7H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.499 g/mol  logS: -4.05795  SlogP: 3.99017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131084  Sterimol/B1: 2.48036  Sterimol/B2: 2.95075  Sterimol/B3: 5.44002
  Sterimol/B4: 10.2918  Sterimol/L: 15.1111 
 
 Surface and Volume Properties
  Accessible surface: 625.666  Positive charged surface: 427.787  Negative charged surface: 197.878  Volume: 347
  Hydrophobic surface: 431.377  Hydrophilic surface: 194.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02034071
IFLAB-ZINC04275298