MMsINC Database Search


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MMsINC code: MMs03020362

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S1(=O)(=O)N(C)C(c2cc(ccc12)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO3S/c1-11-4-9-15-14(10-11)16(17(2)21(15,18)19)12-5-7-13(20-3)8-6-12/h4-10,16H,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2319 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.71304	SlogP: 2.82262	Reactive groups: 0

Topological Properties
Globularity: 0.188814	Sterimol/B1: 2.05286	Sterimol/B2: 3.85103	Sterimol/B3: 4.18734
Sterimol/B4: 8.54218	Sterimol/L: 13.4182

Surface and Volume Properties
Accessible surface: 520.653	Positive charged surface: 329.826	Negative charged surface: 190.827	Volume: 281
Hydrophobic surface: 445.648	Hydrophilic surface: 75.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.