MMsINC Database Search


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MMsINC code: MMs02118789

Type: Neutral
Formula: C₁₉H₁₆ClNO₂S₂

SMILES:

Clc1ccc(cc1)-c1cc(sc1C(=O)Nc1ccc(OC)cc1)SC

InChI:

InChI=1/C19H16ClNO2S2/c1-23-15-9-7-14(8-10-15)21-19(22)18-16(11-17(24-2)25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2171 kcal/mol

Physical Properties
Molecular Weight: 389.927 g/mol	logS: -7.70525	SlogP: 6.0513	Reactive groups: 0

Topological Properties
Globularity: 0.040667	Sterimol/B1: 2.54811	Sterimol/B2: 3.76867	Sterimol/B3: 6.14593
Sterimol/B4: 8.04857	Sterimol/L: 16.9932

Surface and Volume Properties
Accessible surface: 635.643	Positive charged surface: 324.013	Negative charged surface: 311.63	Volume: 345.25
Hydrophobic surface: 559.596	Hydrophilic surface: 76.047

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.