MMsINC Database Search


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MMsINC code: MMs03848871

Type: Neutral
Formula: C₁₄H₁₀ClN₃S₂

SMILES:

Clc1ccccc1-c1scc(n1)CSc1ncccn1

InChI:

InChI=1/C14H10ClN3S2/c15-12-5-2-1-4-11(12)13-18-10(8-19-13)9-20-14-16-6-3-7-17-14/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.443 kcal/mol

Physical Properties
Molecular Weight: 319.84 g/mol	logS: -6.12128	SlogP: 4.8122	Reactive groups: 0

Topological Properties
Globularity: 0.0323314	Sterimol/B1: 2.55485	Sterimol/B2: 3.45112	Sterimol/B3: 3.58518
Sterimol/B4: 6.84169	Sterimol/L: 16.9817

Surface and Volume Properties
Accessible surface: 532.87	Positive charged surface: 285.198	Negative charged surface: 247.672	Volume: 276
Hydrophobic surface: 448.649	Hydrophilic surface: 84.221

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.