MMsINC Database Search


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MMsINC code: MMs00262509

Type: Neutral
Formula: C₁₇H₂₁NO₂S₂

SMILES:

S(=O)(=O)(NCCSCc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H21NO2S2/c1-14-3-7-16(8-4-14)13-21-12-11-18-22(19,20)17-9-5-15(2)6-10-17/h3-10,18H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8634 kcal/mol

Physical Properties
Molecular Weight: 335.492 g/mol	logS: -4.93048	SlogP: 3.78154	Reactive groups: 0

Topological Properties
Globularity: 0.0486036	Sterimol/B1: 3.41143	Sterimol/B2: 3.42706	Sterimol/B3: 4.03473
Sterimol/B4: 6.98313	Sterimol/L: 18.6171

Surface and Volume Properties
Accessible surface: 622.92	Positive charged surface: 355.834	Negative charged surface: 267.086	Volume: 320.25
Hydrophobic surface: 505.779	Hydrophilic surface: 117.141

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.