MMsINC Database Search


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MMsINC code: MMs00809944

Type: Ionized
Formula: C₂₂H₂₂ClN₂OS+

SMILES:

Clc1sc(cc1)C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21ClN2OS/c23-20-12-11-19(27-20)22(26)25-15-13-24(14-16-25)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,21H,13-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2144 kcal/mol

Physical Properties
Molecular Weight: 397.95 g/mol	logS: -5.83538	SlogP: 3.6273	Reactive groups: 0

Topological Properties
Globularity: 0.116036	Sterimol/B1: 2.1914	Sterimol/B2: 3.58182	Sterimol/B3: 4.02578
Sterimol/B4: 9.42152	Sterimol/L: 16.9772

Surface and Volume Properties
Accessible surface: 656.335	Positive charged surface: 349.256	Negative charged surface: 307.078	Volume: 380.75
Hydrophobic surface: 610.906	Hydrophilic surface: 45.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00809943
CHEMBRIDGE-ZINC04902958