MMsINC Database Search


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MMsINC code: MMs02056230

Type: Neutral
Formula: C₁₄H₁₉NO₅S

SMILES:

S1(=O)(=O)CC(N(C(=O)c2ccc(OC)cc2OC)C)CC1

InChI:

InChI=1/C14H19NO5S/c1-15(10-6-7-21(17,18)9-10)14(16)12-5-4-11(19-2)8-13(12)20-3/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5983 kcal/mol

Physical Properties
Molecular Weight: 313.374 g/mol	logS: -1.98756	SlogP: 0.9629	Reactive groups: 0

Topological Properties
Globularity: 0.0603682	Sterimol/B1: 2.46422	Sterimol/B2: 3.04846	Sterimol/B3: 4.30634
Sterimol/B4: 7.12742	Sterimol/L: 15.6112

Surface and Volume Properties
Accessible surface: 529.155	Positive charged surface: 366.185	Negative charged surface: 162.97	Volume: 279
Hydrophobic surface: 410.657	Hydrophilic surface: 118.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.