MMsINC Database Search


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MMsINC code: MMs02422741

Type: Neutral
Formula: C₉H₈S₃

SMILES:

S1C(CSC1=S)c1ccccc1

InChI:

InChI=1/C9H8S3/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4225 kcal/mol

Physical Properties
Molecular Weight: 212.361 g/mol	logS: -5.18759	SlogP: 3.5881	Reactive groups: 0

Topological Properties
Globularity: 0.125754	Sterimol/B1: 3.26632	Sterimol/B2: 3.35682	Sterimol/B3: 3.73331
Sterimol/B4: 4.35081	Sterimol/L: 12.2485

Surface and Volume Properties
Accessible surface: 388.02	Positive charged surface: 149.649	Negative charged surface: 238.371	Volume: 186.5
Hydrophobic surface: 227.91	Hydrophilic surface: 160.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.