MMsINC Database Search


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MMsINC code: MMs01443285

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC

InChI:

InChI=1/C17H21NO2S/c1-3-7-15-10-12-17(13-11-15)21(19,20)18-14(2)16-8-5-4-6-9-16/h4-6,8-14,18H,3,7H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3853 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.82233	SlogP: 3.77407	Reactive groups: 0

Topological Properties
Globularity: 0.108241	Sterimol/B1: 3.55089	Sterimol/B2: 4.27207	Sterimol/B3: 4.42419
Sterimol/B4: 6.18079	Sterimol/L: 15.5504

Surface and Volume Properties
Accessible surface: 559.579	Positive charged surface: 321.772	Negative charged surface: 237.807	Volume: 298.875
Hydrophobic surface: 445.962	Hydrophilic surface: 113.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.