MMsINC Database Search


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MMsINC code: MMs01670055

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S₂

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)CSC(=S)N(C)C)cc1

InChI:

InChI=1/C18H17ClN2O2S2/c1-21(2)18(24)25-11-16(22)20-15-9-8-13(19)10-14(15)17(23)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.184 kcal/mol

Physical Properties
Molecular Weight: 392.931 g/mol	logS: -6.98039	SlogP: 4.0892	Reactive groups: 0

Topological Properties
Globularity: 0.0819585	Sterimol/B1: 3.42778	Sterimol/B2: 4.92507	Sterimol/B3: 5.65494
Sterimol/B4: 6.80233	Sterimol/L: 16.5302

Surface and Volume Properties
Accessible surface: 639.668	Positive charged surface: 338.76	Negative charged surface: 300.908	Volume: 350.5
Hydrophobic surface: 497.301	Hydrophilic surface: 142.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.