MMsINC Database Search


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MMsINC code: MMs02879711

Type: Neutral
Formula: C₁₆H₁₉NO₄S

SMILES:

S1\C(=C\c2cc(OCC)c(OCCCC)cc2)\C(=O)NC1=O

InChI:

InChI=1/C16H19NO4S/c1-3-5-8-21-12-7-6-11(9-13(12)20-4-2)10-14-15(18)17-16(19)22-14/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18,19)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3959 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -4.56283	SlogP: 3.5881	Reactive groups: 0

Topological Properties
Globularity: 0.0385581	Sterimol/B1: 2.7416	Sterimol/B2: 3.15947	Sterimol/B3: 3.41777
Sterimol/B4: 9.1295	Sterimol/L: 17.1504

Surface and Volume Properties
Accessible surface: 593.548	Positive charged surface: 377.577	Negative charged surface: 215.971	Volume: 298.75
Hydrophobic surface: 372.528	Hydrophilic surface: 221.02

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

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.