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MMsINC code: MMs02986449

Type: Ionized
Formula: C₁₈H₂₅ClN₃OS+

SMILES:

Clc1cccc(NC(=S)N(C(C)c2occc2)CC[NH+](C)C)c1C

InChI:

InChI=1/C18H24ClN3OS/c1-13-15(19)7-5-8-16(13)20-18(24)22(11-10-21(3)4)14(2)17-9-6-12-23-17/h5-9,12,14H,10-11H2,1-4H3,(H,20,24)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7321 kcal/mol

Physical Properties
Molecular Weight: 366.937 g/mol	logS: -5.39072	SlogP: 3.24142	Reactive groups: 0

Topological Properties
Globularity: 0.151285	Sterimol/B1: 2.28454	Sterimol/B2: 5.05644	Sterimol/B3: 5.30702
Sterimol/B4: 6.03536	Sterimol/L: 16.2205

Surface and Volume Properties
Accessible surface: 609.936	Positive charged surface: 366.071	Negative charged surface: 243.865	Volume: 361
Hydrophobic surface: 493.103	Hydrophilic surface: 116.833

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

MMs02986448
PUBCHEM-ZINC03050947