MMsINC Database Search


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MMsINC code: MMs02707718

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1CSc1nc(ccn1)C

InChI:

InChI=1/C12H10Cl2N2S/c1-8-4-5-15-12(16-8)17-7-9-2-3-10(13)6-11(9)14/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6926 kcal/mol

Physical Properties
Molecular Weight: 285.198 g/mol	logS: -5.46075	SlogP: 4.65052	Reactive groups: 0

Topological Properties
Globularity: 0.0736617	Sterimol/B1: 2.32595	Sterimol/B2: 3.84089	Sterimol/B3: 4.45305
Sterimol/B4: 5.60052	Sterimol/L: 16.279

Surface and Volume Properties
Accessible surface: 492.757	Positive charged surface: 232.513	Negative charged surface: 260.243	Volume: 244.5
Hydrophobic surface: 433.428	Hydrophilic surface: 59.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.