MMsINC Database Search


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MMsINC code: MMs02549968

Type: Ionized
Formula: C₁₅H₂₄N₃O₂S+

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(N2CC[NH2+]CC2)cc1

InChI:

InChI=1/C15H23N3O2S/c19-21(20,18-10-2-1-3-11-18)15-6-4-14(5-7-15)17-12-8-16-9-13-17/h4-7,16H,1-3,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3232 kcal/mol

Physical Properties
Molecular Weight: 310.442 g/mol	logS: -1.87139	SlogP: 0.2446	Reactive groups: 0

Topological Properties
Globularity: 0.0894003	Sterimol/B1: 3.50834	Sterimol/B2: 3.93257	Sterimol/B3: 4.71279
Sterimol/B4: 4.93587	Sterimol/L: 15.4614

Surface and Volume Properties
Accessible surface: 542.233	Positive charged surface: 417.795	Negative charged surface: 124.437	Volume: 299.5
Hydrophobic surface: 408.823	Hydrophilic surface: 133.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02549967
OAKWOOD-ZINC04245554