MMsINC Database Search


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MMsINC code: MMs03241968

Type: Neutral
Formula: C₁₄H₁₃NOS₂

SMILES:

S(C(SCCc1ccncc1)=O)c1ccccc1

InChI:

InChI=1/C14H13NOS2/c16-14(18-13-4-2-1-3-5-13)17-11-8-12-6-9-15-10-7-12/h1-7,9-10H,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2204 kcal/mol

Physical Properties
Molecular Weight: 275.396 g/mol	logS: -4.41266	SlogP: 4.26957	Reactive groups: 0

Topological Properties
Globularity: 0.0849704	Sterimol/B1: 2.83284	Sterimol/B2: 3.44065	Sterimol/B3: 4.44768
Sterimol/B4: 5.22202	Sterimol/L: 15.323

Surface and Volume Properties
Accessible surface: 520.302	Positive charged surface: 301.09	Negative charged surface: 219.211	Volume: 259.375
Hydrophobic surface: 406.847	Hydrophilic surface: 113.455

Pharmacophoric Properties
Hydrogen bond donors: 0	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.