MMsINC Database Search


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MMsINC code: MMs00444137

Type: Neutral
Formula: C₁₃H₁₅N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(C)C)cc1C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C13H15N3O3S2/c1-9-4-5-14-12(6-9)15-13(17)11-7-10(8-20-11)21(18,19)16(2)3/h4-8H,1-3H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1425 kcal/mol

Physical Properties
Molecular Weight: 325.413 g/mol	logS: -2.60214	SlogP: 1.95412	Reactive groups: 0

Topological Properties
Globularity: 0.0323876	Sterimol/B1: 3.01329	Sterimol/B2: 3.40612	Sterimol/B3: 4.17329
Sterimol/B4: 5.45948	Sterimol/L: 17.3917

Surface and Volume Properties
Accessible surface: 542.757	Positive charged surface: 332.423	Negative charged surface: 210.334	Volume: 282.375
Hydrophobic surface: 428.169	Hydrophilic surface: 114.588

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.