MMsINC Database Search


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MMsINC code: MMs00888472

Type: Neutral
Formula: C₁₄H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCc1n(ccc1)C

InChI:

InChI=1/C14H19N3O2S/c1-17-10-2-3-13(17)11-16-9-8-12-4-6-14(7-5-12)20(15,18)19/h2-7,10,16H,8-9,11H2,1H3,(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.79539 kcal/mol

Physical Properties
Molecular Weight: 293.391 g/mol	logS: -1.67151	SlogP: 1.63037	Reactive groups: 0

Topological Properties
Globularity: 0.0327946	Sterimol/B1: 2.02712	Sterimol/B2: 3.1799	Sterimol/B3: 3.20909
Sterimol/B4: 6.08443	Sterimol/L: 17.8139

Surface and Volume Properties
Accessible surface: 553.089	Positive charged surface: 348.895	Negative charged surface: 204.194	Volume: 279.125
Hydrophobic surface: 377.576	Hydrophilic surface: 175.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00888473
CHEMDIV-ZINC02868885