MMsINC Database Search


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MMsINC code: MMs01998456

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S1CC(=O)N(CC(=O)Nc2ccc(cc2)CC)C(=O)C1C

InChI:

InChI=1/C15H18N2O3S/c1-3-11-4-6-12(7-5-11)16-13(18)8-17-14(19)9-21-10(2)15(17)20/h4-7,10H,3,8-9H2,1-2H3,(H,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2618 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -4.49793	SlogP: 1.67797	Reactive groups: 0

Topological Properties
Globularity: 0.0672624	Sterimol/B1: 3.12492	Sterimol/B2: 3.36378	Sterimol/B3: 4.26249
Sterimol/B4: 5.62385	Sterimol/L: 16.6063

Surface and Volume Properties
Accessible surface: 544.309	Positive charged surface: 339.618	Negative charged surface: 204.691	Volume: 285
Hydrophobic surface: 366.931	Hydrophilic surface: 177.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.