MMsINC Database Search


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MMsINC code: MMs02549755

Type: Ionized
Formula: C₁₄H₂₄N₃O₂S+

SMILES:

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

InChI:

InChI=1/C14H23N3O2S/c1-3-17(4-2)20(18,19)14-7-5-13(6-8-14)16-11-9-15-10-12-16/h5-8,15H,3-4,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3015 kcal/mol

Physical Properties
Molecular Weight: 298.431 g/mol	logS: -1.77166	SlogP: 0.1005	Reactive groups: 0

Topological Properties
Globularity: 0.0867268	Sterimol/B1: 2.12711	Sterimol/B2: 2.43946	Sterimol/B3: 5.65488
Sterimol/B4: 6.02389	Sterimol/L: 15.4517

Surface and Volume Properties
Accessible surface: 533.352	Positive charged surface: 398.662	Negative charged surface: 134.69	Volume: 295.5
Hydrophobic surface: 367.933	Hydrophilic surface: 165.419

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:

MMs02549754
OAKWOOD-ZINC04245183