MMsINC Database Search


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MMsINC code: MMs02028378

Type: Neutral
Formula: C₇H₁₁N₃O₂S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(nc1)N

InChI:

InChI=1/C7H11N3O2S/c1-10(2)13(11,12)6-3-4-7(8)9-5-6/h3-5H,1-2H3,(H2,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.63325 kcal/mol

Physical Properties
Molecular Weight: 201.25 g/mol	logS: -0.07244	SlogP: -0.0859	Reactive groups: 0

Topological Properties
Globularity: 0.117016	Sterimol/B1: 2.34516	Sterimol/B2: 2.43825	Sterimol/B3: 4.38375
Sterimol/B4: 4.79841	Sterimol/L: 11.3977

Surface and Volume Properties
Accessible surface: 378.03	Positive charged surface: 268.993	Negative charged surface: 109.038	Volume: 176.875
Hydrophobic surface: 230.118	Hydrophilic surface: 147.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.