MMsINC Database Search


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MMsINC code: MMs02101468

Type: Neutral
Formula: C₁₂H₈ClN₃S₃

SMILES:

Clc1sc(cn1)CSc1nc(ccn1)-c1sccc1

InChI:

InChI=1/C12H8ClN3S3/c13-11-15-6-8(19-11)7-18-12-14-4-3-9(16-12)10-2-1-5-17-10/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3853 kcal/mol

Physical Properties
Molecular Weight: 325.868 g/mol	logS: -6.05509	SlogP: 4.8737	Reactive groups: 0

Topological Properties
Globularity: 0.0230451	Sterimol/B1: 2.51325	Sterimol/B2: 3.49566	Sterimol/B3: 3.68092
Sterimol/B4: 6.80555	Sterimol/L: 18.3859

Surface and Volume Properties
Accessible surface: 530.658	Positive charged surface: 226.352	Negative charged surface: 304.305	Volume: 265.875
Hydrophobic surface: 437.273	Hydrophilic surface: 93.385

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.