MMsINC Database Search


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MMsINC code: MMs01532316

Type: Neutral
Formula: C₁₆H₂₃NO₄S

SMILES:

S(=O)(=O)(NC1CCCC(C)C1C)c1cc2OCCOc2cc1

InChI:

InChI=1/C16H23NO4S/c1-11-4-3-5-14(12(11)2)17-22(18,19)13-6-7-15-16(10-13)21-9-8-20-15/h6-7,10-12,14,17H,3-5,8-9H2,1-2H3/t11-,12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9458 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -3.66059	SlogP: 2.5608	Reactive groups: 0

Topological Properties
Globularity: 0.121232	Sterimol/B1: 2.70004	Sterimol/B2: 2.85348	Sterimol/B3: 4.92703
Sterimol/B4: 7.35797	Sterimol/L: 14.2296

Surface and Volume Properties
Accessible surface: 523.806	Positive charged surface: 355.884	Negative charged surface: 167.922	Volume: 300.625
Hydrophobic surface: 395.727	Hydrophilic surface: 128.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.