MMsINC Database Search


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MMsINC code: MMs00443582

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)NCc1cccnc1

InChI:

InChI=1/C14H17N3O3S2/c1-10-13(22(19,20)17(2)3)7-12(21-10)14(18)16-9-11-5-4-6-15-8-11/h4-8H,9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6275 kcal/mol

Physical Properties
Molecular Weight: 339.44 g/mol	logS: -2.07439	SlogP: 1.89822	Reactive groups: 0

Topological Properties
Globularity: 0.0672211	Sterimol/B1: 2.39556	Sterimol/B2: 3.28249	Sterimol/B3: 4.43224
Sterimol/B4: 6.50978	Sterimol/L: 17.1468

Surface and Volume Properties
Accessible surface: 560.905	Positive charged surface: 356.289	Negative charged surface: 204.617	Volume: 298.125
Hydrophobic surface: 440.576	Hydrophilic surface: 120.329

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.