MMsINC Database Search


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MMsINC code: MMs01494661

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2c(noc2C)-c2ccccc2)cc1

InChI:

InChI=1/C21H20ClN3O4S/c1-15-19(20(23-29-15)16-5-3-2-4-6-16)21(26)24-11-13-25(14-12-24)30(27,28)18-9-7-17(22)8-10-18/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8837 kcal/mol

Physical Properties
Molecular Weight: 445.927 g/mol	logS: -5.37097	SlogP: 3.45012	Reactive groups: 0

Topological Properties
Globularity: 0.109882	Sterimol/B1: 2.27132	Sterimol/B2: 3.27946	Sterimol/B3: 5.12005
Sterimol/B4: 8.21402	Sterimol/L: 18.815

Surface and Volume Properties
Accessible surface: 674.51	Positive charged surface: 325.969	Negative charged surface: 348.541	Volume: 388.5
Hydrophobic surface: 573.494	Hydrophilic surface: 101.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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.