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PUBCHEM-ZINC05555380

 MMsINC code: MMs03305746
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S1C2N(C(OCCC)(C(=O)N)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
InChI:   InChI=1/C19H25N3O4S/c1-4-10-26-19(17(20)25)18(2,3)27-16-14(15(24)22(16)19)21-13(23)11-12-8-6-5-7-9-12/h5-9,14,16H,4,10-11H2,1-3H3,(H2,20,25)(H,21,23)/t14-,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -4.48991  SlogP: 1.01577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947628  Sterimol/B1: 2.30001  Sterimol/B2: 3.57945  Sterimol/B3: 4.56754
  Sterimol/B4: 8.91338  Sterimol/L: 16.666 
 
 Surface and Volume Properties
  Accessible surface: 642.002  Positive charged surface: 378.665  Negative charged surface: 243.426  Volume: 361.5
  Hydrophobic surface: 420.45  Hydrophilic surface: 221.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.