MMsINC Database Search


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MMsINC code: MMs02061509

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

s1cccc1CNC(=O)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C15H16N2O2S/c1-10-6-11(2)8-12(7-10)17-15(19)14(18)16-9-13-4-3-5-20-13/h3-8H,9H2,1-2H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.038 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -4.28195	SlogP: 2.88624	Reactive groups: 0

Topological Properties
Globularity: 0.0350573	Sterimol/B1: 2.46471	Sterimol/B2: 2.82491	Sterimol/B3: 4.09016
Sterimol/B4: 6.42449	Sterimol/L: 16.966

Surface and Volume Properties
Accessible surface: 547.179	Positive charged surface: 302.694	Negative charged surface: 244.485	Volume: 275.25
Hydrophobic surface: 444.779	Hydrophilic surface: 102.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.