MMsINC Database Search


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MMsINC code: MMs03338473

Type: Neutral
Formula: C₇H₁₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.68415 kcal/mol

Physical Properties
Molecular Weight: 201.25 g/mol	logS: 0.26241	SlogP: 0.2999	Reactive groups: 0

Topological Properties
Globularity: 0.267671	Sterimol/B1: 2.14179	Sterimol/B2: 2.88209	Sterimol/B3: 4.50121
Sterimol/B4: 5.25272	Sterimol/L: 10.8576

Surface and Volume Properties
Accessible surface: 367.715	Positive charged surface: 268.414	Negative charged surface: 99.3011	Volume: 175.375
Hydrophobic surface: 271.891	Hydrophilic surface: 95.824

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.