MMsINC Database Search


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MMsINC code: MMs01754614

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)C

InChI:

InChI=1/C14H13N3O2S/c1-20(18,19)16-12-6-4-5-11(9-12)13-10-17-8-3-2-7-14(17)15-13/h2-10,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1302 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -2.84888	SlogP: 2.4191	Reactive groups: 0

Topological Properties
Globularity: 0.0421806	Sterimol/B1: 2.11034	Sterimol/B2: 2.94622	Sterimol/B3: 4.55304
Sterimol/B4: 6.32012	Sterimol/L: 15.5963

Surface and Volume Properties
Accessible surface: 499.237	Positive charged surface: 258.164	Negative charged surface: 241.073	Volume: 256.5
Hydrophobic surface: 380.831	Hydrophilic surface: 118.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.