MMsINC Database Search


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MMsINC code: MMs00924467

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₃S₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CCCNS(=O)(=O)c2sccc2)ccc1

InChI:

InChI=1/C18H22ClN3O3S2/c19-15-4-1-5-16(14-15)21-9-11-22(12-10-21)17(23)6-2-8-20-27(24,25)18-7-3-13-26-18/h1,3-5,7,13-14,20H,2,6,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.93 kcal/mol

Physical Properties
Molecular Weight: 427.977 g/mol	logS: -3.94302	SlogP: 2.8088	Reactive groups: 0

Topological Properties
Globularity: 0.0443798	Sterimol/B1: 2.91892	Sterimol/B2: 4.18265	Sterimol/B3: 4.47826
Sterimol/B4: 6.53023	Sterimol/L: 20.3613

Surface and Volume Properties
Accessible surface: 683.297	Positive charged surface: 363.123	Negative charged surface: 320.174	Volume: 369.875
Hydrophobic surface: 554.932	Hydrophilic surface: 128.365

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.