MMsINC Database Search


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MMsINC code: MMs01523613

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C21H22ClN3O3S/c22-17-6-8-18(9-7-17)29(27,28)25-13-11-24(12-14-25)21(26)10-5-16-15-23-20-4-2-1-3-19(16)20/h1-4,6-9,15,23H,5,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8034 kcal/mol

Physical Properties
Molecular Weight: 431.944 g/mol	logS: -4.24934	SlogP: 3.28697	Reactive groups: 0

Topological Properties
Globularity: 0.0659302	Sterimol/B1: 2.49864	Sterimol/B2: 3.13775	Sterimol/B3: 5.29405
Sterimol/B4: 7.95449	Sterimol/L: 18.2906

Surface and Volume Properties
Accessible surface: 683.712	Positive charged surface: 375.528	Negative charged surface: 303.465	Volume: 384.5
Hydrophobic surface: 552.882	Hydrophilic surface: 130.83

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.