MMsINC Database Search


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MMsINC code: MMs03144882

Type: Neutral
Formula: C₉H₁₄N₂O₂S

SMILES:

S(ONCc1ccccc1)(=O)N(C)C

InChI:

InChI=1/C9H14N2O2S/c1-11(2)14(12)13-10-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2866 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -1.34381	SlogP: 1.1145	Reactive groups: 0

Topological Properties
Globularity: 0.0686341	Sterimol/B1: 2.34224	Sterimol/B2: 3.44533	Sterimol/B3: 3.85662
Sterimol/B4: 4.1641	Sterimol/L: 14.9043

Surface and Volume Properties
Accessible surface: 444.038	Positive charged surface: 321.964	Negative charged surface: 122.074	Volume: 202.625
Hydrophobic surface: 366.628	Hydrophilic surface: 77.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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.