MMsINC Database Search


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MMsINC code: MMs03189133

Type: Neutral
Formula: C₈H₁₀N₂OS

SMILES:

S(C(=O)N(C)C)c1cccnc1

InChI:

InChI=1/C8H10N2OS/c1-10(2)8(11)12-7-4-3-5-9-6-7/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0612 kcal/mol

Physical Properties
Molecular Weight: 182.247 g/mol	logS: -1.27068	SlogP: 1.8553	Reactive groups: 0

Topological Properties
Globularity: 0.110474	Sterimol/B1: 2.12122	Sterimol/B2: 3.3412	Sterimol/B3: 3.86885
Sterimol/B4: 4.83701	Sterimol/L: 12.2216

Surface and Volume Properties
Accessible surface: 376.909	Positive charged surface: 285.406	Negative charged surface: 91.5026	Volume: 172.75
Hydrophobic surface: 309.451	Hydrophilic surface: 67.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.