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MMsINC code: MMs02681568

Type: Ionized
Formula: C₁₄H₂₁N₄OS+

SMILES:

S=C1Nc2ncccc2C(=O)N1CCC[NH+](CC)CC

InChI:

InChI=1/C14H20N4OS/c1-3-17(4-2)9-6-10-18-13(19)11-7-5-8-15-12(11)16-14(18)20/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,15,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.64622 kcal/mol

Physical Properties
Molecular Weight: 293.415 g/mol	logS: -2.84968	SlogP: 0.549	Reactive groups: 0

Topological Properties
Globularity: 0.0637398	Sterimol/B1: 3.01669	Sterimol/B2: 3.99179	Sterimol/B3: 4.16417
Sterimol/B4: 6.5828	Sterimol/L: 16.0554

Surface and Volume Properties
Accessible surface: 548.623	Positive charged surface: 368.477	Negative charged surface: 180.146	Volume: 292.875
Hydrophobic surface: 341.926	Hydrophilic surface: 206.697

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:

MMs02681567
PUBCHEM-ZINC00424556