MMsINC Database Search


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MMsINC code: MMs02357085

Type: Neutral
Formula: C₇H₁₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.5857 kcal/mol

Physical Properties
Molecular Weight: 201.25 g/mol	logS: -0.04885	SlogP: 0.2999	Reactive groups: 0

Topological Properties
Globularity: 0.133943	Sterimol/B1: 2.13887	Sterimol/B2: 3.60647	Sterimol/B3: 4.136
Sterimol/B4: 5.05645	Sterimol/L: 11.0521

Surface and Volume Properties
Accessible surface: 371.918	Positive charged surface: 257.051	Negative charged surface: 114.866	Volume: 176
Hydrophobic surface: 282.216	Hydrophilic surface: 89.702

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.