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MMsINC code: MMs02986448

Type: Neutral
Formula: C₁₈H₂₄ClN₃OS

SMILES:

Clc1cccc(NC(=S)N(C(C)c2occc2)CCN(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)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.725 kcal/mol

Physical Properties
Molecular Weight: 365.929 g/mol	logS: -5.41511	SlogP: 4.65852	Reactive groups: 0

Topological Properties
Globularity: 0.17146	Sterimol/B1: 2.07671	Sterimol/B2: 4.03098	Sterimol/B3: 6.43926
Sterimol/B4: 7.32261	Sterimol/L: 15.3459

Surface and Volume Properties
Accessible surface: 602.631	Positive charged surface: 364.643	Negative charged surface: 237.988	Volume: 350.625
Hydrophobic surface: 544.462	Hydrophilic surface: 58.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02986449
PUBCHEM-ZINC03050947