MMsINC Database Search


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MMsINC code: MMs02795414

Type: Neutral
Formula: C₁₄H₁₂ClNO₂S₂

SMILES:

Clc1ccc(NC(=O)CSCC(=O)c2sccc2)cc1

InChI:

InChI=1/C14H12ClNO2S2/c15-10-3-5-11(6-4-10)16-14(18)9-19-8-12(17)13-2-1-7-20-13/h1-7H,8-9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0019 kcal/mol

Physical Properties
Molecular Weight: 325.84 g/mol	logS: -5.21906	SlogP: 3.9561	Reactive groups: 0

Topological Properties
Globularity: 0.0102394	Sterimol/B1: 2.4454	Sterimol/B2: 2.90417	Sterimol/B3: 3.57947
Sterimol/B4: 4.08853	Sterimol/L: 19.9573

Surface and Volume Properties
Accessible surface: 555.402	Positive charged surface: 247.542	Negative charged surface: 307.861	Volume: 280.75
Hydrophobic surface: 448.759	Hydrophilic surface: 106.643

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.