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MMsINC code: MMs01058675

Type: Ionized
Formula: C₂₀H₂₇ClN₅OS+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCNC(=O)c2cnc(SC)nc2CC)ccc1

InChI:

InChI=1/C20H26ClN5OS/c1-3-18-17(14-23-20(24-18)28-2)19(27)22-7-8-25-9-11-26(12-10-25)16-6-4-5-15(21)13-16/h4-6,13-14H,3,7-12H2,1-2H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4821 kcal/mol

Physical Properties
Molecular Weight: 420.989 g/mol	logS: -5.05055	SlogP: 1.54917	Reactive groups: 0

Topological Properties
Globularity: 0.0435724	Sterimol/B1: 2.57184	Sterimol/B2: 2.692	Sterimol/B3: 5.24001
Sterimol/B4: 8.08846	Sterimol/L: 22.0128

Surface and Volume Properties
Accessible surface: 730.685	Positive charged surface: 467.125	Negative charged surface: 263.56	Volume: 403.25
Hydrophobic surface: 571.036	Hydrophilic surface: 159.649

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

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Parent related molecule:

MMs01058674
CHEMDIV-ZINC06900302