MMsINC Database Search


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MMsINC code: MMs01434011

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(C)C)C(=O)NCCCn1c2c(cccc2)cc1

InChI:

InChI=1/C20H22ClN3O3S/c1-23(2)28(26,27)19-14-16(8-9-17(19)21)20(25)22-11-5-12-24-13-10-15-6-3-4-7-18(15)24/h3-4,6-10,13-14H,5,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2655 kcal/mol

Physical Properties
Molecular Weight: 419.933 g/mol	logS: -4.35888	SlogP: 3.6315	Reactive groups: 0

Topological Properties
Globularity: 0.0573207	Sterimol/B1: 3.83268	Sterimol/B2: 4.0096	Sterimol/B3: 4.50864
Sterimol/B4: 5.47124	Sterimol/L: 19.9827

Surface and Volume Properties
Accessible surface: 675.741	Positive charged surface: 399.56	Negative charged surface: 270.968	Volume: 377.875
Hydrophobic surface: 562.312	Hydrophilic surface: 113.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.