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MMsINC code: MMs03036238

Type: Ionized
Formula: C₂₀H₂₉ClN₃OS+

SMILES:

Clc1cc(NC(=S)N(Cc2occc2)CCC[NH+](CC)CC)c(cc1)C

InChI:

InChI=1/C20H28ClN3OS/c1-4-23(5-2)11-7-12-24(15-18-8-6-13-25-18)20(26)22-19-14-17(21)10-9-16(19)3/h6,8-10,13-14H,4-5,7,11-12,15H2,1-3H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4767 kcal/mol

Physical Properties
Molecular Weight: 394.991 g/mol	logS: -5.9197	SlogP: 4.02162	Reactive groups: 0

Topological Properties
Globularity: 0.090959	Sterimol/B1: 2.46245	Sterimol/B2: 4.12407	Sterimol/B3: 5.47344
Sterimol/B4: 9.928	Sterimol/L: 17.2772

Surface and Volume Properties
Accessible surface: 696.203	Positive charged surface: 398.197	Negative charged surface: 298.005	Volume: 397.875
Hydrophobic surface: 571.854	Hydrophilic surface: 124.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03036237
PUBCHEM-ZINC03662288