MMsINC Database Search


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MMsINC code: MMs03189132

Type: Neutral
Formula: C₈H₁₀N₂OS

SMILES:

S=C(Oc1ncccc1)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.659 kcal/mol

Physical Properties
Molecular Weight: 182.247 g/mol	logS: -1.99129	SlogP: 1.3069	Reactive groups: 0

Topological Properties
Globularity: 0.0171793	Sterimol/B1: 2.29578	Sterimol/B2: 2.49561	Sterimol/B3: 3.19533
Sterimol/B4: 4.90457	Sterimol/L: 12.006

Surface and Volume Properties
Accessible surface: 376.406	Positive charged surface: 276.786	Negative charged surface: 99.6202	Volume: 172.125
Hydrophobic surface: 311.456	Hydrophilic surface: 64.95

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.