MMsINC Database Search


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MMsINC code: MMs00256451

Type: Neutral
Formula: C₁₅H₁₉NO₅S

SMILES:

S(O)(=O)(=O)N(CC(O)COc1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C15H19NO5S/c1-2-16(22(18,19)20)10-14(17)11-21-15-8-7-12-5-3-4-6-13(12)9-15/h3-9,14,17H,2,10-11H2,1H3,(H,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0814 kcal/mol

Physical Properties
Molecular Weight: 325.385 g/mol	logS: -3.23123	SlogP: 1.1385	Reactive groups: 0

Topological Properties
Globularity: 0.0604908	Sterimol/B1: 2.45665	Sterimol/B2: 3.17169	Sterimol/B3: 4.97167
Sterimol/B4: 5.64346	Sterimol/L: 17.2407

Surface and Volume Properties
Accessible surface: 553.137	Positive charged surface: 313.591	Negative charged surface: 229.856	Volume: 291
Hydrophobic surface: 384.432	Hydrophilic surface: 168.705

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00256452
ASINEX-ZINC01760613