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MMsINC code: MMs02016017

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₂S₂

SMILES:

Clc1ccc(S(=O)(=O)NC(C(N2CCN(CC2)C)c2sccc2)C)cc1

InChI:

InChI=1/C18H24ClN3O2S2/c1-14(20-26(23,24)16-7-5-15(19)6-8-16)18(17-4-3-13-25-17)22-11-9-21(2)10-12-22/h3-8,13-14,18,20H,9-12H2,1-2H3/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8016 kcal/mol

Physical Properties
Molecular Weight: 413.994 g/mol	logS: -3.80355	SlogP: 3.1525	Reactive groups: 0

Topological Properties
Globularity: 0.196989	Sterimol/B1: 2.53515	Sterimol/B2: 3.57974	Sterimol/B3: 5.64703
Sterimol/B4: 8.34201	Sterimol/L: 15.2353

Surface and Volume Properties
Accessible surface: 577.411	Positive charged surface: 328.56	Negative charged surface: 248.852	Volume: 368.625
Hydrophobic surface: 495.625	Hydrophilic surface: 81.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02016018
IFLAB-ZINC04101417