MMsINC Database Search


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MMsINC code: MMs02350495

Type: Tautomer
Formula: C₁₅H₁₉ClN₂S+2

SMILES:

Clc1ccc(cc1)C([NH+]1CC[NH2+]CC1)c1sccc1

InChI:

InChI=1/C15H17ClN2S/c16-13-5-3-12(4-6-13)15(14-2-1-11-19-14)18-9-7-17-8-10-18/h1-6,11,15,17H,7-10H2/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9712 kcal/mol

Physical Properties
Molecular Weight: 294.85 g/mol	logS: -3.43219	SlogP: 1.0483	Reactive groups: 0

Topological Properties
Globularity: 0.200379	Sterimol/B1: 2.39016	Sterimol/B2: 3.59509	Sterimol/B3: 4.02349
Sterimol/B4: 9.43676	Sterimol/L: 13.0069

Surface and Volume Properties
Accessible surface: 519.449	Positive charged surface: 319.928	Negative charged surface: 199.521	Volume: 285.125
Hydrophobic surface: 451.653	Hydrophilic surface: 67.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs02350494
NCID-ZINC01726842