MMsINC Database Search


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MMsINC code: MMs00090574

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(=O)(=O)(NCC1OCCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H17NO3S/c18-21(19,14-7-2-1-3-8-14)17-12-16-15-9-5-4-6-13(15)10-11-20-16/h1-9,16-17H,10-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7897 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.31727	SlogP: 2.37437	Reactive groups: 0

Topological Properties
Globularity: 0.15442	Sterimol/B1: 2.33197	Sterimol/B2: 3.87655	Sterimol/B3: 5.82042
Sterimol/B4: 6.24489	Sterimol/L: 13.4097

Surface and Volume Properties
Accessible surface: 528.377	Positive charged surface: 297.957	Negative charged surface: 230.421	Volume: 280.75
Hydrophobic surface: 442.252	Hydrophilic surface: 86.125

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.