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ENAMINE-ZINC03415053

 MMsINC code: MMs01428289
Type: Neutral
Formula: C19H25N3O2S2
SMILES:   s1ccnc1NC(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)CCSC
InChI:   InChI=1/C19H25N3O2S2/c1-19(2,3)14-7-5-13(6-8-14)16(23)21-15(9-11-25-4)17(24)22-18-20-10-12-26-18/h5-8,10,12,15H,9,11H2,1-4H3,(H,21,23)(H,20,22,24)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.56 g/mol  logS: -6.21204  SlogP: 3.9308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046245  Sterimol/B1: 2.17696  Sterimol/B2: 4.7181  Sterimol/B3: 4.92176
  Sterimol/B4: 9.21914  Sterimol/L: 18.7286 
 
 Surface and Volume Properties
  Accessible surface: 680.298  Positive charged surface: 403.584  Negative charged surface: 276.714  Volume: 371.375
  Hydrophobic surface: 495.64  Hydrophilic surface: 184.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.