MMsINC Database Search


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MMsINC code: MMs01156339

Type: Ionized
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C14H15N2O2S/c15-19(17,18)14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H-,15,17,18)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8829 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.11989	SlogP: 1.4546	Reactive groups: 0

Topological Properties
Globularity: 0.115061	Sterimol/B1: 2.56256	Sterimol/B2: 3.65696	Sterimol/B3: 3.72364
Sterimol/B4: 5.5207	Sterimol/L: 16.1488

Surface and Volume Properties
Accessible surface: 518.77	Positive charged surface: 276.661	Negative charged surface: 242.109	Volume: 260.625
Hydrophobic surface: 386.824	Hydrophilic surface: 131.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs01156338
COMGENEX-ZINC04734721