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CHEMDIV-ZINC04901491

MMsINC code: MMs00962185

Type: Ionized
Formula: C₂₂H₃₁ClN₃OS+

SMILES:

Clc1cc2nc3c(CCCC3)c(SCC(=O)NCCC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C22H30ClN3OS/c1-3-26(4-2)13-7-12-24-21(27)15-28-22-17-8-5-6-9-19(17)25-20-14-16(23)10-11-18(20)22/h10-11,14H,3-9,12-13,15H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.94 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.029 g/mol	logS: -5.72018	SlogP: 3.29004	Reactive groups: 0

Topological Properties
Globularity: 0.0428608	Sterimol/B1: 3.57243	Sterimol/B2: 3.90599	Sterimol/B3: 4.1883
Sterimol/B4: 9.01976	Sterimol/L: 18.7689

Surface and Volume Properties
Accessible surface: 747.381	Positive charged surface: 493.801	Negative charged surface: 249.274	Volume: 418.75
Hydrophobic surface: 606.505	Hydrophilic surface: 140.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00962184
CHEMDIV-ZINC04901491