MMsINC Database Search


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MMsINC code: MMs02521695

Type: Neutral
Formula: C₉H₁₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)N)N(C)C

InChI:

InChI=1/C9H13N3O3S/c1-12(2)16(14,15)11-8-6-4-3-5-7(8)9(10)13/h3-6,11H,1-2H3,(H2,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6895 kcal/mol

Physical Properties
Molecular Weight: 243.287 g/mol	logS: -1.24785	SlogP: 0.0038	Reactive groups: 0

Topological Properties
Globularity: 0.206251	Sterimol/B1: 2.59759	Sterimol/B2: 3.20672	Sterimol/B3: 4.64438
Sterimol/B4: 6.35241	Sterimol/L: 10.0701

Surface and Volume Properties
Accessible surface: 407.867	Positive charged surface: 265.435	Negative charged surface: 142.432	Volume: 208.75
Hydrophobic surface: 249.523	Hydrophilic surface: 158.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.