MMsINC Database Search


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MMsINC code: MMs03311898

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S1(=O)(=O)N(C)C(OCC)(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H17NO3S/c1-3-20-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)21(18,19)17(16)2/h4-12H,3H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1111 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.71455	SlogP: 2.8698	Reactive groups: 0

Topological Properties
Globularity: 0.518625	Sterimol/B1: 2.27957	Sterimol/B2: 2.49869	Sterimol/B3: 6.79407
Sterimol/B4: 8.35642	Sterimol/L: 11.3396

Surface and Volume Properties
Accessible surface: 500.873	Positive charged surface: 292.221	Negative charged surface: 208.652	Volume: 282.25
Hydrophobic surface: 418.732	Hydrophilic surface: 82.141

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.