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MMsINC code: MMs01688291

Type: Ionized
Formula: C₁₈H₂₀ClN₂OS+

SMILES:

Clc1ccc(Sc2ccccc2NC(=O)C[NH+]2CCCC2)cc1

InChI:

InChI=1/C18H19ClN2OS/c19-14-7-9-15(10-8-14)23-17-6-2-1-5-16(17)20-18(22)13-21-11-3-4-12-21/h1-2,5-10H,3-4,11-13H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6032 kcal/mol

Physical Properties
Molecular Weight: 347.89 g/mol	logS: -5.5924	SlogP: 3.1084	Reactive groups: 0

Topological Properties
Globularity: 0.0916991	Sterimol/B1: 2.36962	Sterimol/B2: 3.01523	Sterimol/B3: 4.8279
Sterimol/B4: 9.5618	Sterimol/L: 16.0328

Surface and Volume Properties
Accessible surface: 617.25	Positive charged surface: 361.855	Negative charged surface: 255.396	Volume: 331.125
Hydrophobic surface: 532.441	Hydrophilic surface: 84.809

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:

MMs01688290
ENAMINE-ZINC06638058