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MMsINC code: MMs00887445

Type: Neutral
Formula: C₁₁H₁₃N₅O₃S₃

SMILES:

s1c(nnc1SC(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)N

InChI:

InChI=1/C11H13N5O3S3/c1-6(20-11-16-15-10(12)21-11)9(17)14-7-2-4-8(5-3-7)22(13,18)19/h2-6H,1H3,(H2,12,15)(H,14,17)(H2,13,18,19)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3544 kcal/mol

Physical Properties
Molecular Weight: 359.455 g/mol	logS: -5.21736	SlogP: 0.887	Reactive groups: 0

Topological Properties
Globularity: 0.0234788	Sterimol/B1: 2.52656	Sterimol/B2: 2.55254	Sterimol/B3: 3.99948
Sterimol/B4: 5.31324	Sterimol/L: 19.5178

Surface and Volume Properties
Accessible surface: 565.682	Positive charged surface: 274.594	Negative charged surface: 291.087	Volume: 284
Hydrophobic surface: 224.001	Hydrophilic surface: 341.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00887446
CHEMDIV-ZINC02745923