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MMsINC code: MMs02982055

Type: Ionized
Formula: C₁₉H₂₆ClN₄S+

SMILES:

Clc1cc(NC(=S)N(C(C)c2ncccc2)CC[NH+](C)C)c(cc1)C

InChI:

InChI=1/C19H25ClN4S/c1-14-8-9-16(20)13-18(14)22-19(25)24(12-11-23(3)4)15(2)17-7-5-6-10-21-17/h5-10,13,15H,11-12H2,1-4H3,(H,22,25)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7961 kcal/mol

Physical Properties
Molecular Weight: 377.964 g/mol	logS: -4.53393	SlogP: 3.04342	Reactive groups: 0

Topological Properties
Globularity: 0.247656	Sterimol/B1: 2.19687	Sterimol/B2: 3.06667	Sterimol/B3: 7.24301
Sterimol/B4: 8.52918	Sterimol/L: 15.6239

Surface and Volume Properties
Accessible surface: 653.828	Positive charged surface: 404.183	Negative charged surface: 249.645	Volume: 377.875
Hydrophobic surface: 529.943	Hydrophilic surface: 123.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02982054
PUBCHEM-ZINC03025938