MMsINC Database Search


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MMsINC code: MMs00139207

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂OS

SMILES:

Clc1cccc(Cl)c1CSCC(=O)Nc1cccnc1

InChI:

InChI=1/C14H12Cl2N2OS/c15-12-4-1-5-13(16)11(12)8-20-9-14(19)18-10-3-2-6-17-7-10/h1-7H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8969 kcal/mol

Physical Properties
Molecular Weight: 327.235 g/mol	logS: -4.55719	SlogP: 4.5267	Reactive groups: 0

Topological Properties
Globularity: 0.0561438	Sterimol/B1: 3.2255	Sterimol/B2: 3.83578	Sterimol/B3: 4.61118
Sterimol/B4: 5.19113	Sterimol/L: 17.2725

Surface and Volume Properties
Accessible surface: 540.881	Positive charged surface: 286.49	Negative charged surface: 254.392	Volume: 279
Hydrophobic surface: 454.792	Hydrophilic surface: 86.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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.