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MMsINC code: MMs01635907

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂S₂

SMILES:

Clc1ccccc1C(Sc1ncc(S(=O)(=O)N2CCN(CC2)C)cc1)C

InChI:

InChI=1/C18H22ClN3O2S2/c1-14(16-5-3-4-6-17(16)19)25-18-8-7-15(13-20-18)26(23,24)22-11-9-21(2)10-12-22/h3-8,13-14H,9-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6659 kcal/mol

Physical Properties
Molecular Weight: 411.978 g/mol	logS: -4.24909	SlogP: 3.6199	Reactive groups: 0

Topological Properties
Globularity: 0.0524399	Sterimol/B1: 2.69622	Sterimol/B2: 4.63838	Sterimol/B3: 5.02774
Sterimol/B4: 5.22335	Sterimol/L: 19.6622

Surface and Volume Properties
Accessible surface: 649.471	Positive charged surface: 396.629	Negative charged surface: 252.843	Volume: 366.5
Hydrophobic surface: 541.795	Hydrophilic surface: 107.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01635908
ENAMINE-ZINC05702658