MMsINC Database Search


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MMsINC code: MMs01718551

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S₃

SMILES:

s1cccc1CNC(=O)CSCC(=O)NCc1sccc1

InChI:

InChI=1/C14H16N2O2S3/c17-13(15-7-11-3-1-5-20-11)9-19-10-14(18)16-8-12-4-2-6-21-12/h1-6H,7-10H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3434 kcal/mol

Physical Properties
Molecular Weight: 340.492 g/mol	logS: -4.0767	SlogP: 3.0082	Reactive groups: 0

Topological Properties
Globularity: 0.023924	Sterimol/B1: 2.32507	Sterimol/B2: 3.31188	Sterimol/B3: 4.43288
Sterimol/B4: 5.07717	Sterimol/L: 20.9646

Surface and Volume Properties
Accessible surface: 623.855	Positive charged surface: 329.988	Negative charged surface: 293.867	Volume: 302.75
Hydrophobic surface: 482.277	Hydrophilic surface: 141.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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.