MMsINC Database Search


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MMsINC code: MMs01699604

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1c2cc(NC(=O)CCOc3ccccc3C)ccc2nc1C

InChI:

InChI=1/C18H18N2O2S/c1-12-5-3-4-6-16(12)22-10-9-18(21)20-14-7-8-15-17(11-14)23-13(2)19-15/h3-8,11H,9-10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0229 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.15148	SlogP: 4.32074	Reactive groups: 0

Topological Properties
Globularity: 0.0142301	Sterimol/B1: 2.57047	Sterimol/B2: 3.20622	Sterimol/B3: 3.30932
Sterimol/B4: 6.50974	Sterimol/L: 19.4209

Surface and Volume Properties
Accessible surface: 603.599	Positive charged surface: 361.083	Negative charged surface: 242.516	Volume: 310.25
Hydrophobic surface: 539.022	Hydrophilic surface: 64.577

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.