MMsINC Database Search


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MMsINC code: MMs03476481

Type: Neutral
Formula: C₁₆H₂₁NO₄S

SMILES:

S(CCC(NC(=O)\C=C/c1ccc(OC)cc1)C(OC)=O)C

InChI:

InChI=1/C16H21NO4S/c1-20-13-7-4-12(5-8-13)6-9-15(18)17-14(10-11-22-3)16(19)21-2/h4-9,14H,10-11H2,1-3H3,(H,17,18)/b9-6-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0389 kcal/mol

Physical Properties
Molecular Weight: 323.413 g/mol	logS: -3.68903	SlogP: 2.1193	Reactive groups: 0

Topological Properties
Globularity: 0.248236	Sterimol/B1: 2.29349	Sterimol/B2: 4.61493	Sterimol/B3: 7.51678
Sterimol/B4: 7.98425	Sterimol/L: 14.1047

Surface and Volume Properties
Accessible surface: 613.783	Positive charged surface: 419.059	Negative charged surface: 194.724	Volume: 311.125
Hydrophobic surface: 511.742	Hydrophilic surface: 102.041

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.