MMsINC Database Search


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MMsINC code: MMs02717673

Type: Neutral
Formula: C₁₄H₁₀ClNO₂S₄

SMILES:

Clc1ccc(S(SCN2c3c(SC2=S)cccc3)(=O)=O)cc1

InChI:

InChI=1/C14H10ClNO2S4/c15-10-5-7-11(8-6-10)22(17,18)20-9-16-12-3-1-2-4-13(12)21-14(16)19/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6414 kcal/mol

Physical Properties
Molecular Weight: 387.956 g/mol	logS: -7.06199	SlogP: 4.6166	Reactive groups: 0

Topological Properties
Globularity: 0.10823	Sterimol/B1: 3.04751	Sterimol/B2: 3.75843	Sterimol/B3: 3.95803
Sterimol/B4: 8.69784	Sterimol/L: 13.4867

Surface and Volume Properties
Accessible surface: 554.384	Positive charged surface: 173.113	Negative charged surface: 381.27	Volume: 304.875
Hydrophobic surface: 345.833	Hydrophilic surface: 208.551

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.