MMsINC Database Search


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MMsINC code: MMs01259129

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4846 kcal/mol

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

Topological Properties
Globularity: 0.0625801	Sterimol/B1: 2.35508	Sterimol/B2: 5.27101	Sterimol/B3: 6.0271
Sterimol/B4: 6.8634	Sterimol/L: 17.3672

Surface and Volume Properties
Accessible surface: 629.36	Positive charged surface: 408.602	Negative charged surface: 220.758	Volume: 312.75
Hydrophobic surface: 510.736	Hydrophilic surface: 118.624

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.