MMsINC Database Search


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MMsINC code: MMs01636489

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

s1cccc1CN(C(=O)CNC(=O)c1ccccc1)C

InChI:

InChI=1/C15H16N2O2S/c1-17(11-13-8-5-9-20-13)14(18)10-16-15(19)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3985 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -3.17216	SlogP: 2.4029	Reactive groups: 0

Topological Properties
Globularity: 0.0568881	Sterimol/B1: 2.30521	Sterimol/B2: 3.6065	Sterimol/B3: 3.67416
Sterimol/B4: 7.3644	Sterimol/L: 16.0709

Surface and Volume Properties
Accessible surface: 534.04	Positive charged surface: 305.694	Negative charged surface: 228.347	Volume: 276.75
Hydrophobic surface: 455.193	Hydrophilic surface: 78.847

Pharmacophoric Properties
Hydrogen bond donors: 1	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.