MMsINC Database Search


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MMsINC code: MMs01662273

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1c2cc(NC(=O)COc3ccccc3CC)ccc2nc1C

InChI:

InChI=1/C18H18N2O2S/c1-3-13-6-4-5-7-16(13)22-11-18(21)20-14-8-9-15-17(10-14)23-12(2)19-15/h4-10H,3,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6621 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.78478	SlogP: 4.18459	Reactive groups: 0

Topological Properties
Globularity: 0.0174651	Sterimol/B1: 2.44052	Sterimol/B2: 2.45811	Sterimol/B3: 3.31737
Sterimol/B4: 7.72982	Sterimol/L: 18.8671

Surface and Volume Properties
Accessible surface: 593.034	Positive charged surface: 352.714	Negative charged surface: 240.32	Volume: 311.5
Hydrophobic surface: 504.804	Hydrophilic surface: 88.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.