MMsINC Database Search


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MMsINC code: MMs01712242

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)CCCNS(=O)(=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H21ClN2O4S/c1-14(23)16-6-10-18(11-7-16)27(25,26)22-12-2-3-19(24)21-13-15-4-8-17(20)9-5-15/h4-11,22H,2-3,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0092 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.29358	SlogP: 3.1839	Reactive groups: 0

Topological Properties
Globularity: 0.0436848	Sterimol/B1: 2.38143	Sterimol/B2: 3.70625	Sterimol/B3: 3.82475
Sterimol/B4: 9.1523	Sterimol/L: 20.0418

Surface and Volume Properties
Accessible surface: 694.635	Positive charged surface: 364.606	Negative charged surface: 330.028	Volume: 365
Hydrophobic surface: 518.027	Hydrophilic surface: 176.608

Pharmacophoric Properties
Hydrogen bond donors: 2	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.