MMsINC Database Search


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MMsINC code: MMs00222544

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC2=Cc3cc(ccc3NC2=O)CC)CCO)cc1

InChI:

InChI=1/C20H21ClN2O4S/c1-2-14-3-8-19-15(11-14)12-16(20(25)22-19)13-23(9-10-24)28(26,27)18-6-4-17(21)5-7-18/h3-8,11-12,24H,2,9-10,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0316 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -5.45357	SlogP: 2.92107	Reactive groups: 0

Topological Properties
Globularity: 0.124594	Sterimol/B1: 4.12383	Sterimol/B2: 4.13648	Sterimol/B3: 4.92604
Sterimol/B4: 5.63654	Sterimol/L: 15.786

Surface and Volume Properties
Accessible surface: 582.992	Positive charged surface: 328.632	Negative charged surface: 254.36	Volume: 371
Hydrophobic surface: 417.873	Hydrophilic surface: 165.119

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.