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COMGENEX-ZINC04518489

MMsINC code: MMs01144500

Type: Neutral
Formula: C18H23N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(OC)ccc1)CCC(C)C
InChI:   InChI=1/C18H23N3O3S/c1-13(2)7-9-21(12-16(22)20-18-19-8-10-25-18)17(23)14-5-4-6-15(11-14)24-3/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.1153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -4.50262  SlogP: 3.2787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657006  Sterimol/B1: 3.19592  Sterimol/B2: 3.60463  Sterimol/B3: 5.96089
  Sterimol/B4: 8.49422  Sterimol/L: 15.4052 
 
 Surface and Volume Properties
  Accessible surface: 628.872  Positive charged surface: 416.692  Negative charged surface: 212.18  Volume: 343.375
  Hydrophobic surface: 487.713  Hydrophilic surface: 141.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.