MMsINC Database Search


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MMsINC code: MMs03825337

Type: Neutral
Formula: C₁₀H₁₁N₃O₂S

SMILES:

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

InChI:

InChI=1/C10H11N3O2S/c1-16(14,15)13-10-7-9(11-12-10)8-5-3-2-4-6-8/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)=5.79334 kcal/mol

Physical Properties
Molecular Weight: 237.283 g/mol	logS: -2.36534	SlogP: 1.4482	Reactive groups: 0

Topological Properties
Globularity: 0.0329192	Sterimol/B1: 2.37696	Sterimol/B2: 2.97337	Sterimol/B3: 4.3863
Sterimol/B4: 4.44079	Sterimol/L: 14.3534

Surface and Volume Properties
Accessible surface: 435.374	Positive charged surface: 218.715	Negative charged surface: 216.659	Volume: 207.5
Hydrophobic surface: 286.123	Hydrophilic surface: 149.251

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.