MMsINC Database Search


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MMsINC code: MMs01266364

Type: Neutral
Formula: C₁₅H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C

InChI:

InChI=1/C15H21N3O4S/c1-12(19)17-8-10-18(11-9-17)15(20)13-4-6-14(7-5-13)23(21,22)16(2)3/h4-7H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0312 kcal/mol

Physical Properties
Molecular Weight: 339.416 g/mol	logS: -1.56136	SlogP: 0.2412	Reactive groups: 0

Topological Properties
Globularity: 0.0605876	Sterimol/B1: 2.07106	Sterimol/B2: 3.67819	Sterimol/B3: 4.04179
Sterimol/B4: 6.874	Sterimol/L: 16.9665

Surface and Volume Properties
Accessible surface: 565.921	Positive charged surface: 390.877	Negative charged surface: 175.045	Volume: 306.5
Hydrophobic surface: 438.616	Hydrophilic surface: 127.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.