MMsINC Database Search


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MMsINC code: MMs02357114

Type: Neutral
Formula: C₈H₁₂N₂OS

SMILES:

s1cccc1CNC(=O)N(C)C

InChI:

InChI=1/C8H12N2OS/c1-10(2)8(11)9-6-7-4-3-5-12-7/h3-5H,6H2,1-2H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.7453 kcal/mol

Physical Properties
Molecular Weight: 184.263 g/mol	logS: -1.07291	SlogP: 1.7857	Reactive groups: 0

Topological Properties
Globularity: 0.0730933	Sterimol/B1: 3.29084	Sterimol/B2: 3.38012	Sterimol/B3: 3.91768
Sterimol/B4: 3.92598	Sterimol/L: 12.7341

Surface and Volume Properties
Accessible surface: 393.854	Positive charged surface: 265.106	Negative charged surface: 128.748	Volume: 180.25
Hydrophobic surface: 348.704	Hydrophilic surface: 45.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.