MMsINC Database Search


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MMsINC code: MMs00160063

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)N1C(CCCC1C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O3S/c1-12-7-9-15(10-8-12)22(20,21)17-11-16(19)18-13(2)5-4-6-14(18)3/h7-10,13-14,17H,4-6,11H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2293 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.17193	SlogP: 2.06282	Reactive groups: 0

Topological Properties
Globularity: 0.0914945	Sterimol/B1: 2.55237	Sterimol/B2: 2.80806	Sterimol/B3: 5.2686
Sterimol/B4: 7.18884	Sterimol/L: 15.5817

Surface and Volume Properties
Accessible surface: 563.429	Positive charged surface: 348.247	Negative charged surface: 215.181	Volume: 308.5
Hydrophobic surface: 427.137	Hydrophilic surface: 136.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.