MMsINC Database Search


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MMsINC code: MMs03205465

Type: Ionized
Formula: C₁₂H₁₇ClN₃S+

SMILES:

Clc1cc(NC(=S)N2CC[NH+](CC2)C)ccc1

InChI:

InChI=1/C12H16ClN3S/c1-15-5-7-16(8-6-15)12(17)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8H2,1H3,(H,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5803 kcal/mol

Physical Properties
Molecular Weight: 270.808 g/mol	logS: -3.53241	SlogP: 0.8671	Reactive groups: 0

Topological Properties
Globularity: 0.142599	Sterimol/B1: 2.60995	Sterimol/B2: 3.54015	Sterimol/B3: 5.03918
Sterimol/B4: 6.80321	Sterimol/L: 13.3967

Surface and Volume Properties
Accessible surface: 478.474	Positive charged surface: 290.697	Negative charged surface: 187.777	Volume: 257.875
Hydrophobic surface: 353.282	Hydrophilic surface: 125.192

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

search links for this molecule:

Parent related molecule:

MMs03205464
PUBCHEM-ZINC05123752