MMsINC Database Search


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MMsINC code: MMs02175579

Type: Neutral
Formula: C₇H₄ClN₃S₂

SMILES:

ClC/1=NSS\C\1=N/c1ncccc1

InChI:

InChI=1/C7H4ClN3S2/c8-6-7(12-13-11-6)10-5-3-1-2-4-9-5/h1-4H/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1269 kcal/mol

Physical Properties
Molecular Weight: 229.715 g/mol	logS: -4.5534	SlogP: 3.0589	Reactive groups: 1

Topological Properties
Globularity: 4.26383e-07	Sterimol/B1: 2.18748	Sterimol/B2: 2.18887	Sterimol/B3: 3.4665
Sterimol/B4: 4.79198	Sterimol/L: 11.5176

Surface and Volume Properties
Accessible surface: 378.787	Positive charged surface: 196.015	Negative charged surface: 182.771	Volume: 179.125
Hydrophobic surface: 258.839	Hydrophilic surface: 119.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.