MMsINC Database Search


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MMsINC code: MMs03177800

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C17H21NO3S/c1-3-21-17-10-9-16(13-14(17)2)22(19,20)18-12-11-15-7-5-4-6-8-15/h4-10,13,18H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.493 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -3.59029	SlogP: 2.91469	Reactive groups: 0

Topological Properties
Globularity: 0.104857	Sterimol/B1: 2.90493	Sterimol/B2: 3.15274	Sterimol/B3: 5.32494
Sterimol/B4: 7.79363	Sterimol/L: 16.3633

Surface and Volume Properties
Accessible surface: 596.109	Positive charged surface: 358.314	Negative charged surface: 237.795	Volume: 310.875
Hydrophobic surface: 488.809	Hydrophilic surface: 107.3

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.