MMsINC Database Search


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MMsINC code: MMs02602195

Type: Neutral
Formula: C₁₉H₂₀ClNO₅S

SMILES:

Clc1ccc(NC(=O)CS(=O)(=O)Cc2cc(ccc2)C(OC(C)C)=O)cc1

InChI:

InChI=1/C19H20ClNO5S/c1-13(2)26-19(23)15-5-3-4-14(10-15)11-27(24,25)12-18(22)21-17-8-6-16(20)7-9-17/h3-10,13H,11-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0839 kcal/mol

Physical Properties
Molecular Weight: 409.89 g/mol	logS: -5.23648	SlogP: 3.7251	Reactive groups: 0

Topological Properties
Globularity: 0.0334845	Sterimol/B1: 2.21797	Sterimol/B2: 3.64428	Sterimol/B3: 3.74871
Sterimol/B4: 7.44733	Sterimol/L: 21.7522

Surface and Volume Properties
Accessible surface: 683.955	Positive charged surface: 366.183	Negative charged surface: 317.772	Volume: 361.375
Hydrophobic surface: 521.735	Hydrophilic surface: 162.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.