MMsINC Database Search


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MMsINC code: MMs03473980

Type: Neutral
Formula: C₁₇H₂₁NO₂S₂

SMILES:

S(C)c1ccccc1NS(=O)(=O)c1ccc(cc1)CCCC

InChI:

InChI=1/C17H21NO2S2/c1-3-4-7-14-10-12-15(13-11-14)22(19,20)18-16-8-5-6-9-17(16)21-2/h5-6,8-13,18H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5962 kcal/mol

Physical Properties
Molecular Weight: 335.492 g/mol	logS: -6.0877	SlogP: 4.55187	Reactive groups: 0

Topological Properties
Globularity: 0.137214	Sterimol/B1: 4.38506	Sterimol/B2: 4.64969	Sterimol/B3: 4.92214
Sterimol/B4: 5.46272	Sterimol/L: 16.5474

Surface and Volume Properties
Accessible surface: 580.488	Positive charged surface: 332.761	Negative charged surface: 247.727	Volume: 320.5
Hydrophobic surface: 451.497	Hydrophilic surface: 128.991

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