MMsINC Database Search


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MMsINC code: MMs03256003

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C15H13N3O2S/c1-11-7-9-16-14(10-11)18-21(19,20)13-6-2-4-12-5-3-8-17-15(12)13/h2-10H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5466 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -3.1623	SlogP: 2.73902	Reactive groups: 0

Topological Properties
Globularity: 0.218083	Sterimol/B1: 2.65041	Sterimol/B2: 3.62174	Sterimol/B3: 6.14334
Sterimol/B4: 6.15046	Sterimol/L: 12.7782

Surface and Volume Properties
Accessible surface: 503.268	Positive charged surface: 298.571	Negative charged surface: 199.698	Volume: 266.25
Hydrophobic surface: 412.109	Hydrophilic surface: 91.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.