MMsINC Database Search


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MMsINC code: MMs00172675

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1ncccc1

InChI:

InChI=1/C14H17N3O3S2/c1-3-17(4-2)22(19,20)11-9-12(21-10-11)14(18)16-13-7-5-6-8-15-13/h5-10H,3-4H2,1-2H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8027 kcal/mol

Physical Properties
Molecular Weight: 339.44 g/mol	logS: -2.78264	SlogP: 2.4259	Reactive groups: 0

Topological Properties
Globularity: 0.0578019	Sterimol/B1: 2.24487	Sterimol/B2: 2.84507	Sterimol/B3: 5.52379
Sterimol/B4: 6.44538	Sterimol/L: 16.4992

Surface and Volume Properties
Accessible surface: 554.169	Positive charged surface: 309.83	Negative charged surface: 244.339	Volume: 298.25
Hydrophobic surface: 403.205	Hydrophilic surface: 150.964

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.