MMsINC Database Search


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MMsINC code: MMs02759394

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S₃

SMILES:

s1c(ccc1S(=O)(=O)NCc1cccnc1)-c1nc(sc1)C

InChI:

InChI=1/C14H13N3O2S3/c1-10-17-12(9-20-10)13-4-5-14(21-13)22(18,19)16-8-11-3-2-6-15-7-11/h2-7,9,16H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1684 kcal/mol

Physical Properties
Molecular Weight: 351.475 g/mol	logS: -2.92353	SlogP: 3.31992	Reactive groups: 0

Topological Properties
Globularity: 0.0711458	Sterimol/B1: 3.10102	Sterimol/B2: 3.16363	Sterimol/B3: 4.70614
Sterimol/B4: 6.63492	Sterimol/L: 17.8505

Surface and Volume Properties
Accessible surface: 570.456	Positive charged surface: 298.388	Negative charged surface: 272.069	Volume: 296.75
Hydrophobic surface: 455.782	Hydrophilic surface: 114.674

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.