MMsINC Database Search


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MMsINC code: MMs00156476

Type: Ionized
Formula: C₂₁H₂₂ClN₂OS+

SMILES:

Clc1c2c(sc1C(=O)NC1CC[NH+](CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C21H21ClN2OS/c22-19-17-8-4-5-9-18(17)26-20(19)21(25)23-16-10-12-24(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7952 kcal/mol

Physical Properties
Molecular Weight: 385.939 g/mol	logS: -6.11243	SlogP: 3.7984	Reactive groups: 0

Topological Properties
Globularity: 0.0742126	Sterimol/B1: 2.33596	Sterimol/B2: 4.14891	Sterimol/B3: 4.59444
Sterimol/B4: 6.52433	Sterimol/L: 19.5443

Surface and Volume Properties
Accessible surface: 648.645	Positive charged surface: 369.085	Negative charged surface: 274.174	Volume: 366.125
Hydrophobic surface: 597.468	Hydrophilic surface: 51.177

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

search links for this molecule:

Parent related molecule:

MMs00156475
ASINEX-ZINC00752177