MMsINC Database Search


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MMsINC code: MMs01580884

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1cc(ccc1)CNC(=O)CCNS(=O)(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H19ClN2O5S/c19-14-3-1-2-13(10-14)12-20-18(22)6-7-21-27(23,24)15-4-5-16-17(11-15)26-9-8-25-16/h1-5,10-11,21H,6-9,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9862 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.02914	SlogP: 2.3624	Reactive groups: 0

Topological Properties
Globularity: 0.0511325	Sterimol/B1: 2.45395	Sterimol/B2: 3.71197	Sterimol/B3: 5.23894
Sterimol/B4: 7.18001	Sterimol/L: 19.6116

Surface and Volume Properties
Accessible surface: 673.487	Positive charged surface: 386.721	Negative charged surface: 286.766	Volume: 350.375
Hydrophobic surface: 518.418	Hydrophilic surface: 155.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.