MMsINC Database Search


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MMsINC code: MMs03036208

Type: Neutral
Formula: C₁₉H₁₇ClN₂S₂

SMILES:

Clc1ccc(NC(=S)N(Cc2ccccc2)Cc2sccc2)cc1

InChI:

InChI=1/C19H17ClN2S2/c20-16-8-10-17(11-9-16)21-19(23)22(14-18-7-4-12-24-18)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.818 kcal/mol

Physical Properties
Molecular Weight: 372.944 g/mol	logS: -6.85254	SlogP: 6.3335	Reactive groups: 0

Topological Properties
Globularity: 0.127819	Sterimol/B1: 2.94729	Sterimol/B2: 3.44552	Sterimol/B3: 4.34196
Sterimol/B4: 9.99276	Sterimol/L: 15.4121

Surface and Volume Properties
Accessible surface: 601.448	Positive charged surface: 264.263	Negative charged surface: 337.185	Volume: 343.125
Hydrophobic surface: 548.098	Hydrophilic surface: 53.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.