MMsINC Database Search


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MMsINC code: MMs00831765

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)C(=O)N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O3S/c1-3-15(16(19)18-11-5-4-6-12-18)17-22(20,21)14-9-7-13(2)8-10-14/h7-10,15,17H,3-6,11-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0544 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.04649	SlogP: 2.06442	Reactive groups: 0

Topological Properties
Globularity: 0.176774	Sterimol/B1: 2.31346	Sterimol/B2: 3.70543	Sterimol/B3: 4.00694
Sterimol/B4: 8.80119	Sterimol/L: 12.8756

Surface and Volume Properties
Accessible surface: 557.223	Positive charged surface: 354.724	Negative charged surface: 202.499	Volume: 307
Hydrophobic surface: 447.238	Hydrophilic surface: 109.985

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.