MMsINC Database Search


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MMsINC code: MMs02690240

Type: Ionized
Formula: C₁₅H₂₅N₄O₂S+

SMILES:

S(=O)(=O)(NC(C)C)c1cnccc1N1CC[NH+](CC1)CC=C

InChI:

InChI=1/C15H24N4O2S/c1-4-7-18-8-10-19(11-9-18)14-5-6-16-12-15(14)22(20,21)17-13(2)3/h4-6,12-13,17H,1,7-11H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9752 kcal/mol

Physical Properties
Molecular Weight: 325.457 g/mol	logS: -1.06512	SlogP: -0.3408	Reactive groups: 0

Topological Properties
Globularity: 0.126706	Sterimol/B1: 2.4128	Sterimol/B2: 3.65849	Sterimol/B3: 4.25507
Sterimol/B4: 8.85662	Sterimol/L: 15.3622

Surface and Volume Properties
Accessible surface: 557.794	Positive charged surface: 403.602	Negative charged surface: 154.191	Volume: 321.625
Hydrophobic surface: 371.077	Hydrophilic surface: 186.717

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:

MMs02690239
PUBCHEM-ZINC00481474