MMsINC Database Search


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MMsINC code: MMs03193590

Type: Ionized
Formula: C₁₇H₂₅ClN₃S+

SMILES:

Clc1ccc(NC(=S)N2CC[NH+](CC2)C2CCCCC2)cc1

InChI:

InChI=1/C17H24ClN3S/c18-14-6-8-15(9-7-14)19-17(22)21-12-10-20(11-13-21)16-4-2-1-3-5-16/h6-9,16H,1-5,10-13H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0763 kcal/mol

Physical Properties
Molecular Weight: 338.927 g/mol	logS: -5.00355	SlogP: 2.57	Reactive groups: 0

Topological Properties
Globularity: 0.0633489	Sterimol/B1: 3.34445	Sterimol/B2: 3.86379	Sterimol/B3: 4.37771
Sterimol/B4: 5.23782	Sterimol/L: 18.4708

Surface and Volume Properties
Accessible surface: 598.158	Positive charged surface: 381.816	Negative charged surface: 216.342	Volume: 332.75
Hydrophobic surface: 514.962	Hydrophilic surface: 83.196

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

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Parent related molecule:

MMs03193589
PUBCHEM-ZINC05050038