MMsINC Database Search


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MMsINC code: MMs00279134

Type: Neutral
Formula: C₁₆H₁₉NO₄S

SMILES:

S(Cc1occc1)CCNC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0721 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -4.14312	SlogP: 3.2264	Reactive groups: 0

Topological Properties
Globularity: 0.0160153	Sterimol/B1: 2.94003	Sterimol/B2: 3.05728	Sterimol/B3: 3.4292
Sterimol/B4: 6.83963	Sterimol/L: 20.3811

Surface and Volume Properties
Accessible surface: 613.366	Positive charged surface: 407.01	Negative charged surface: 206.356	Volume: 303.375
Hydrophobic surface: 498.73	Hydrophilic surface: 114.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.