MMsINC Database Search


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MMsINC code: MMs02352329

Type: Neutral
Formula: C₉H₁₀S₃

SMILES:

S1CSCSC1c1ccccc1

InChI:

InChI=1/C9H10S3/c1-2-4-8(5-3-1)9-11-6-10-7-12-9/h1-5,9H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5479 kcal/mol

Physical Properties
Molecular Weight: 214.377 g/mol	logS: -3.77465	SlogP: 3.9089	Reactive groups: 0

Topological Properties
Globularity: 0.136581	Sterimol/B1: 3.59102	Sterimol/B2: 3.818	Sterimol/B3: 3.82821
Sterimol/B4: 3.86854	Sterimol/L: 12.2196

Surface and Volume Properties
Accessible surface: 390.244	Positive charged surface: 197.634	Negative charged surface: 192.61	Volume: 192.875
Hydrophobic surface: 261.447	Hydrophilic surface: 128.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.