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MMsINC code: MMs00986363

Type: Ionized
Formula: C₂₀H₂₉ClN₃O₂S+

SMILES:

Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NCC[NH+](CCCC)CC)cc1

InChI:

InChI=1/C20H28ClN3O2S/c1-4-6-10-24(5-2)11-9-22-19(25)14-27-18-13-20(26)23(3)17-8-7-15(21)12-16(17)18/h7-8,12-13H,4-6,9-11,14H2,1-3H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3055 kcal/mol

Physical Properties
Molecular Weight: 410.99 g/mol	logS: -5.3184	SlogP: 2.2116	Reactive groups: 0

Topological Properties
Globularity: 0.035054	Sterimol/B1: 2.61075	Sterimol/B2: 3.80066	Sterimol/B3: 5.30265
Sterimol/B4: 7.5023	Sterimol/L: 20.7198

Surface and Volume Properties
Accessible surface: 729.654	Positive charged surface: 479.148	Negative charged surface: 250.506	Volume: 404.5
Hydrophobic surface: 555.924	Hydrophilic surface: 173.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00986362
CHEMDIV-ZINC05066836