MMsINC Database Search


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MMsINC code: MMs00095324

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C)c1ccc(N)cc1

InChI:

InChI=1/C12H13N3O2S/c1-9-6-7-14-12(8-9)15-18(16,17)11-4-2-10(13)3-5-11/h2-8H,13H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0521 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -2.29464	SlogP: 1.77302	Reactive groups: 0

Topological Properties
Globularity: 0.131347	Sterimol/B1: 2.42773	Sterimol/B2: 3.3448	Sterimol/B3: 5.30809
Sterimol/B4: 5.97075	Sterimol/L: 13.4388

Surface and Volume Properties
Accessible surface: 463.681	Positive charged surface: 274.473	Negative charged surface: 189.208	Volume: 234.25
Hydrophobic surface: 311.011	Hydrophilic surface: 152.67

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.