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PUBCHEM-ZINC02877952

 MMsINC code: MMs02951238
Type: Neutral
Formula: C17H28N2O3S2
SMILES:   S(C(C)(C)C)CCNC(=O)C(N(S(=O)(=O)C)c1ccc(cc1)C)C
InChI:   InChI=1/C17H28N2O3S2/c1-13-7-9-15(10-8-13)19(24(6,21)22)14(2)16(20)18-11-12-23-17(3,4)5/h7-10,14H,11-12H2,1-6H3,(H,18,20)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.554 g/mol  logS: -4.24565  SlogP: 2.79742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960666  Sterimol/B1: 2.19534  Sterimol/B2: 3.28718  Sterimol/B3: 5.04009
  Sterimol/B4: 9.29005  Sterimol/L: 17.385 
 
 Surface and Volume Properties
  Accessible surface: 645.851  Positive charged surface: 392.47  Negative charged surface: 253.381  Volume: 358.875
  Hydrophobic surface: 471.51  Hydrophilic surface: 174.341
 
 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.