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PUBCHEM-ZINC04710969

 MMsINC code: MMs03161957
Type: Neutral
Formula: C18H21N3O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(OC)ccc1)CC1OCCC1
InChI:   InChI=1/C18H21N3O4S/c1-24-14-5-2-4-13(10-14)17(23)21(11-15-6-3-8-25-15)12-16(22)20-18-19-7-9-26-18/h2,4-5,7,9-10,15H,3,6,8,11-12H2,1H3,(H,19,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -3.63822  SlogP: 2.4116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689232  Sterimol/B1: 2.51152  Sterimol/B2: 2.93353  Sterimol/B3: 3.83441
  Sterimol/B4: 12.5549  Sterimol/L: 15.3175 
 
 Surface and Volume Properties
  Accessible surface: 629.747  Positive charged surface: 436.934  Negative charged surface: 192.813  Volume: 345
  Hydrophobic surface: 528.182  Hydrophilic surface: 101.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.