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MMsINC code: MMs01709269

Type: Ionized
Formula: C₂₀H₂₂ClN₄OS+

SMILES:

Clc1cc(NC(=O)CN2CC[NH+](CC2)Cc2sc3c(n2)cccc3)ccc1

InChI:

InChI=1/C20H21ClN4OS/c21-15-4-3-5-16(12-15)22-19(26)13-24-8-10-25(11-9-24)14-20-23-17-6-1-2-7-18(17)27-20/h1-7,12H,8-11,13-14H2,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.407 kcal/mol

Physical Properties
Molecular Weight: 401.942 g/mol	logS: -4.52632	SlogP: 2.5553	Reactive groups: 0

Topological Properties
Globularity: 0.0650086	Sterimol/B1: 2.5123	Sterimol/B2: 4.09283	Sterimol/B3: 4.66575
Sterimol/B4: 9.03863	Sterimol/L: 18.0703

Surface and Volume Properties
Accessible surface: 683.576	Positive charged surface: 402.481	Negative charged surface: 281.094	Volume: 376
Hydrophobic surface: 599.675	Hydrophilic surface: 83.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01709268
ENAMINE-ZINC06881069