MMsINC Database Search


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MMsINC code: MMs03436291

Type: Neutral
Formula: C₂₁H₂₁NOS₃

SMILES:

s1cccc1CSCCNC(=O)c1ccc(cc1)CSc1ccccc1

InChI:

InChI=1/C21H21NOS3/c23-21(22-12-14-24-16-20-7-4-13-25-20)18-10-8-17(9-11-18)15-26-19-5-2-1-3-6-19/h1-11,13H,12,14-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5302 kcal/mol

Physical Properties
Molecular Weight: 399.603 g/mol	logS: -6.88676	SlogP: 6.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0220832	Sterimol/B1: 2.3682	Sterimol/B2: 3.41295	Sterimol/B3: 4.14471
Sterimol/B4: 5.96267	Sterimol/L: 25.2059

Surface and Volume Properties
Accessible surface: 717.854	Positive charged surface: 373.832	Negative charged surface: 344.022	Volume: 381.875
Hydrophobic surface: 605.464	Hydrophilic surface: 112.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.