MMsINC Database Search


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MMsINC code: MMs02374647

Type: Neutral
Formula: C₁₃H₁₄N₄O₄S₃

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N)cc1)c1ccc(NC(=S)N)cc1

InChI:

InChI=1/C13H14N4O4S3/c14-13(22)16-9-1-7-12(8-2-9)24(20,21)17-10-3-5-11(6-4-10)23(15,18)19/h1-8,17H,(H3,14,16,22)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1389 kcal/mol

Physical Properties
Molecular Weight: 386.477 g/mol	logS: -4.4577	SlogP: 0.7903	Reactive groups: 0

Topological Properties
Globularity: 0.115381	Sterimol/B1: 3.55474	Sterimol/B2: 4.48245	Sterimol/B3: 4.52688
Sterimol/B4: 6.41748	Sterimol/L: 15.3521

Surface and Volume Properties
Accessible surface: 574.313	Positive charged surface: 285.233	Negative charged surface: 289.08	Volume: 302.875
Hydrophobic surface: 211.21	Hydrophilic surface: 363.103

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02374648
NCID-ZINC01863779