MMsINC Database Search


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MMsINC code: MMs00527784

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C18H19ClN2O3S/c19-16-5-1-13(2-6-16)9-10-21-25(23,24)17-7-3-14(4-8-17)15-11-18(22)20-12-15/h1-8,15,21H,9-12H2,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4865 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -3.89944	SlogP: 2.46447	Reactive groups: 0

Topological Properties
Globularity: 0.0801084	Sterimol/B1: 3.05051	Sterimol/B2: 4.31716	Sterimol/B3: 5.93094
Sterimol/B4: 6.70965	Sterimol/L: 15.6509

Surface and Volume Properties
Accessible surface: 621.909	Positive charged surface: 324.083	Negative charged surface: 297.826	Volume: 333.75
Hydrophobic surface: 453.558	Hydrophilic surface: 168.351

Pharmacophoric Properties
Hydrogen bond donors: 2	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.