MMsINC Database Search


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MMsINC code: MMs00806090

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃S

SMILES:

Clc1cc(C)c(NC(=O)CSC2CC(=O)N(C2=O)c2ccccc2)cc1

InChI:

InChI=1/C19H17ClN2O3S/c1-12-9-13(20)7-8-15(12)21-17(23)11-26-16-10-18(24)22(19(16)25)14-5-3-2-4-6-14/h2-9,16H,10-11H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5783 kcal/mol

Physical Properties
Molecular Weight: 388.875 g/mol	logS: -5.78212	SlogP: 3.65222	Reactive groups: 0

Topological Properties
Globularity: 0.0958311	Sterimol/B1: 1.969	Sterimol/B2: 4.44469	Sterimol/B3: 5.61087
Sterimol/B4: 6.82003	Sterimol/L: 18.6571

Surface and Volume Properties
Accessible surface: 639.732	Positive charged surface: 322.451	Negative charged surface: 317.28	Volume: 344.875
Hydrophobic surface: 514.445	Hydrophilic surface: 125.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.