MMsINC Database Search


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MMsINC code: MMs03650663

Type: Neutral
Formula: C₁₀H₁₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1n[nH]c(c1)C)c1ccccc1

InChI:

InChI=1/C10H11N3O2S/c1-8-7-10(12-11-8)13-16(14,15)9-5-3-2-4-6-9/h2-7H,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.16186 kcal/mol

Physical Properties
Molecular Weight: 237.283 g/mol	logS: -2.10741	SlogP: 1.51892	Reactive groups: 0

Topological Properties
Globularity: 0.121409	Sterimol/B1: 2.81895	Sterimol/B2: 3.42917	Sterimol/B3: 4.72678
Sterimol/B4: 5.70065	Sterimol/L: 12.3701

Surface and Volume Properties
Accessible surface: 430.891	Positive charged surface: 234.521	Negative charged surface: 196.37	Volume: 208.125
Hydrophobic surface: 290.915	Hydrophilic surface: 139.976

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.