MMsINC Database Search


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MMsINC code: MMs01392135

Type: Neutral
Formula: C₁₅H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CC(=O)NCC1

InChI:

InChI=1/C15H19N3O4S/c19-14-11-17(10-7-16-14)15(20)12-3-5-13(6-4-12)23(21,22)18-8-1-2-9-18/h3-6H,1-2,7-11H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9611 kcal/mol

Physical Properties
Molecular Weight: 337.4 g/mol	logS: -2.21237	SlogP: 0.0431	Reactive groups: 0

Topological Properties
Globularity: 0.107025	Sterimol/B1: 2.6336	Sterimol/B2: 3.36649	Sterimol/B3: 4.7999
Sterimol/B4: 5.9159	Sterimol/L: 14.9676

Surface and Volume Properties
Accessible surface: 550.201	Positive charged surface: 363.042	Negative charged surface: 187.16	Volume: 295.125
Hydrophobic surface: 379.965	Hydrophilic surface: 170.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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.