MMsINC Database Search


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MMsINC code: MMs00444131

Type: Neutral
Formula: C₁₃H₁₅N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(C)C)cc1C(=O)NCc1cccnc1

InChI:

InChI=1/C13H15N3O3S2/c1-16(2)21(18,19)11-6-12(20-9-11)13(17)15-8-10-4-3-5-14-7-10/h3-7,9H,8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3154 kcal/mol

Physical Properties
Molecular Weight: 325.413 g/mol	logS: -1.761	SlogP: 1.5898	Reactive groups: 0

Topological Properties
Globularity: 0.0665886	Sterimol/B1: 2.46955	Sterimol/B2: 2.98171	Sterimol/B3: 4.53793
Sterimol/B4: 5.40711	Sterimol/L: 16.8395

Surface and Volume Properties
Accessible surface: 551.063	Positive charged surface: 346.313	Negative charged surface: 204.75	Volume: 282.75
Hydrophobic surface: 426.069	Hydrophilic surface: 124.994

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.