MMsINC Database Search


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MMsINC code: MMs01634985

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)C=1NC(=O)C=CN=1

InChI:

InChI=1/C14H11N3O2S/c18-12(8-20-14-15-6-5-13(19)17-14)10-7-16-11-4-2-1-3-9(10)11/h1-7,16H,8H2,(H,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5756 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -4.10359	SlogP: 2.0833	Reactive groups: 0

Topological Properties
Globularity: 0.00284864	Sterimol/B1: 2.37451	Sterimol/B2: 2.37561	Sterimol/B3: 2.42232
Sterimol/B4: 5.70137	Sterimol/L: 17.1283

Surface and Volume Properties
Accessible surface: 504.04	Positive charged surface: 274.61	Negative charged surface: 223.587	Volume: 252.125
Hydrophobic surface: 301.376	Hydrophilic surface: 202.664

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.