MMsINC Database Search


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MMsINC code: MMs02549754

Type: Neutral
Formula: C₁₄H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(N2CCNCC2)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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.129 kcal/mol

Physical Properties
Molecular Weight: 297.423 g/mol	logS: -1.79605	SlogP: 1.1267	Reactive groups: 0

Topological Properties
Globularity: 0.0900977	Sterimol/B1: 2.26153	Sterimol/B2: 2.45801	Sterimol/B3: 5.50902
Sterimol/B4: 5.64638	Sterimol/L: 15.2586

Surface and Volume Properties
Accessible surface: 518.67	Positive charged surface: 373.498	Negative charged surface: 145.172	Volume: 287.5
Hydrophobic surface: 380.419	Hydrophilic surface: 138.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02549755
OAKWOOD-ZINC04245183