MMsINC Database Search


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MMsINC code: MMs00853352

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1cc2CCCN(c2cc1)C(=O)C

InChI:

InChI=1/C15H22N2O3S/c1-11(18)17-9-5-6-12-10-13(7-8-14(12)17)21(19,20)16-15(2,3)4/h7-8,10,16H,5-6,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1445 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.69359	SlogP: 2.06247	Reactive groups: 0

Topological Properties
Globularity: 0.117768	Sterimol/B1: 2.56583	Sterimol/B2: 3.51599	Sterimol/B3: 4.63734
Sterimol/B4: 6.51482	Sterimol/L: 13.9041

Surface and Volume Properties
Accessible surface: 516.162	Positive charged surface: 331.811	Negative charged surface: 184.351	Volume: 289.125
Hydrophobic surface: 366.965	Hydrophilic surface: 149.197

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.