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PUBCHEM-ZINC01002711

 MMsINC code: MMs02754303
Type: Neutral
Formula: C20H27N3O3S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1n(nc(c1)C)C)C(C)(C)C
InChI:   InChI=1/C20H27N3O3S/c1-11-9-14(23(5)22-11)17(24)21-18-16(19(25)26-6)13-8-7-12(20(2,3)4)10-15(13)27-18/h9,12H,7-8,10H2,1-6H3,(H,21,24)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -5.64766  SlogP: 4.33906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326865  Sterimol/B1: 3.40641  Sterimol/B2: 3.61874  Sterimol/B3: 5.98472
  Sterimol/B4: 6.10222  Sterimol/L: 19.0026 
 
 Surface and Volume Properties
  Accessible surface: 668.111  Positive charged surface: 462.026  Negative charged surface: 206.085  Volume: 376.25
  Hydrophobic surface: 535.435  Hydrophilic surface: 132.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.