MMsINC Database Search


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MMsINC code: MMs02338414

Type: Neutral
Formula: C₉H₁₀N₂O₂S

SMILES:

s1cccc1C1(NC(=O)N(C)C1=O)C

InChI:

InChI=1/C9H10N2O2S/c1-9(6-4-3-5-14-6)7(12)11(2)8(13)10-9/h3-5H,1-2H3,(H,10,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.948 kcal/mol

Physical Properties
Molecular Weight: 210.257 g/mol	logS: -1.93627	SlogP: 1.4564	Reactive groups: 0

Topological Properties
Globularity: 0.228523	Sterimol/B1: 2.15311	Sterimol/B2: 2.48973	Sterimol/B3: 5.14104
Sterimol/B4: 5.53286	Sterimol/L: 11.2132

Surface and Volume Properties
Accessible surface: 382.279	Positive charged surface: 216.93	Negative charged surface: 165.349	Volume: 186.5
Hydrophobic surface: 275.296	Hydrophilic surface: 106.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.