MMsINC Database Search


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MMsINC code: MMs02694252

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S=C(Nc1cc(ccc1)C(=O)C)NC(=O)CCc1ccccc1

InChI:

InChI=1/C18H18N2O2S/c1-13(21)15-8-5-9-16(12-15)19-18(23)20-17(22)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H2,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.13 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -5.07402	SlogP: 3.33497	Reactive groups: 0

Topological Properties
Globularity: 0.0250189	Sterimol/B1: 2.55992	Sterimol/B2: 3.21909	Sterimol/B3: 3.53231
Sterimol/B4: 6.75924	Sterimol/L: 19.3493

Surface and Volume Properties
Accessible surface: 595.722	Positive charged surface: 339.28	Negative charged surface: 256.442	Volume: 312.125
Hydrophobic surface: 445.102	Hydrophilic surface: 150.62

Pharmacophoric Properties
Hydrogen bond donors: 2	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.