MMsINC Database Search


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MMsINC code: MMs00853354

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCC1)c1cc2CCCN(c2cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3354 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -2.66788	SlogP: 2.20657	Reactive groups: 0

Topological Properties
Globularity: 0.121351	Sterimol/B1: 2.74909	Sterimol/B2: 3.81373	Sterimol/B3: 5.42531
Sterimol/B4: 5.97629	Sterimol/L: 15.6244

Surface and Volume Properties
Accessible surface: 544.517	Positive charged surface: 362.117	Negative charged surface: 182.4	Volume: 297.125
Hydrophobic surface: 440.477	Hydrophilic surface: 104.04

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.