MMsINC Database Search


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MMsINC code: MMs00406178

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc2CC(=O)N(c2cc1)CC

InChI:

InChI=1/C16H22N2O3S/c1-2-18-15-9-8-14(10-12(15)11-16(18)19)22(20,21)17-13-6-4-3-5-7-13/h8-10,13,17H,2-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8773 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -3.30118	SlogP: 2.20657	Reactive groups: 0

Topological Properties
Globularity: 0.105242	Sterimol/B1: 3.72435	Sterimol/B2: 4.39855	Sterimol/B3: 4.78392
Sterimol/B4: 5.35639	Sterimol/L: 15.4168

Surface and Volume Properties
Accessible surface: 553.469	Positive charged surface: 368.898	Negative charged surface: 184.572	Volume: 301.625
Hydrophobic surface: 412.417	Hydrophilic surface: 141.052

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.