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NCID-ZINC01724833

MMsINC code: MMs02348761

Type: Tautomer
Formula: C₇H₆S₃

SMILES:

Sc1ccccc1C(S)=S

InChI:

InChI=1/C7H6S3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.475 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 186.323 g/mol	logS: -5.00547	SlogP: 2.5806	Reactive groups: 0

Topological Properties
Globularity: 0.0199659	Sterimol/B1: 2.28239	Sterimol/B2: 2.43412	Sterimol/B3: 2.81531
Sterimol/B4: 6.19263	Sterimol/L: 10.3585

Surface and Volume Properties
Accessible surface: 343.596	Positive charged surface: 138.788	Negative charged surface: 204.809	Volume: 158.875
Hydrophobic surface: 201.816	Hydrophilic surface: 141.78

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02348760
NCID-ZINC01724833