MMsINC Database Search


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MMsINC code: MMs01276991

Type: Neutral
Formula: C₁₅H₁₉N₃O₆S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCC(=O)NC(=O)N)=O

InChI:

InChI=1/C15H19N3O6S/c16-15(21)17-13(19)10-24-14(20)11-4-6-12(7-5-11)25(22,23)18-8-2-1-3-9-18/h4-7H,1-3,8-10H2,(H3,16,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5983 kcal/mol

Physical Properties
Molecular Weight: 369.398 g/mol	logS: -2.94141	SlogP: 0.2129	Reactive groups: 0

Topological Properties
Globularity: 0.0369935	Sterimol/B1: 2.41731	Sterimol/B2: 3.68006	Sterimol/B3: 4.30211
Sterimol/B4: 6.78437	Sterimol/L: 19.6764

Surface and Volume Properties
Accessible surface: 600.612	Positive charged surface: 381.348	Negative charged surface: 219.264	Volume: 315.375
Hydrophobic surface: 345.588	Hydrophilic surface: 255.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.