MMsINC Database Search


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MMsINC code: MMs00118795

Type: Neutral
Formula: C₁₂H₁₀N₂O₃S

SMILES:

S(=O)(=O)(NC)c1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C12H10N2O3S/c1-13-18(16,17)10-6-5-9-11-7(10)3-2-4-8(11)12(15)14-9/h2-6,13H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1105 kcal/mol

Physical Properties
Molecular Weight: 262.289 g/mol	logS: -3.42523	SlogP: 1.3136	Reactive groups: 0

Topological Properties
Globularity: 0.0766131	Sterimol/B1: 2.3605	Sterimol/B2: 3.86425	Sterimol/B3: 4.4663
Sterimol/B4: 5.84567	Sterimol/L: 11.4602

Surface and Volume Properties
Accessible surface: 417.84	Positive charged surface: 230.746	Negative charged surface: 177.449	Volume: 215
Hydrophobic surface: 243.167	Hydrophilic surface: 174.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.