MMsINC Database Search


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MMsINC code: MMs02699981

Type: Neutral
Formula: C₁₄H₂₁NO₄S

SMILES:

S(=O)(=O)(NCC1OCCC1)c1cc(ccc1OCC)C

InChI:

InChI=1/C14H21NO4S/c1-3-18-13-7-6-11(2)9-14(13)20(16,17)15-10-12-5-4-8-19-12/h6-7,9,12,15H,3-5,8,10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.85 kcal/mol

Physical Properties
Molecular Weight: 299.391 g/mol	logS: -2.76939	SlogP: 1.85102	Reactive groups: 0

Topological Properties
Globularity: 0.0803924	Sterimol/B1: 2.52703	Sterimol/B2: 3.66234	Sterimol/B3: 4.32625
Sterimol/B4: 7.75108	Sterimol/L: 14.8476

Surface and Volume Properties
Accessible surface: 514.736	Positive charged surface: 332.241	Negative charged surface: 182.495	Volume: 277.75
Hydrophobic surface: 402.932	Hydrophilic surface: 111.804

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.