MMsINC Database Search


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MMsINC code: MMs02246102

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

s1cccc1C(=C)c1cc2nc([nH]c2cc1)NC(OC)=O

InChI:

InChI=1/C15H13N3O2S/c1-9(13-4-3-7-21-13)10-5-6-11-12(8-10)17-14(16-11)18-15(19)20-2/h3-8H,1H2,2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0761 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -4.73918	SlogP: 3.68149	Reactive groups: 0

Topological Properties
Globularity: 0.0558408	Sterimol/B1: 3.43017	Sterimol/B2: 3.69187	Sterimol/B3: 3.80197
Sterimol/B4: 4.52241	Sterimol/L: 17.6472

Surface and Volume Properties
Accessible surface: 530.734	Positive charged surface: 311.74	Negative charged surface: 218.994	Volume: 271
Hydrophobic surface: 379.842	Hydrophilic surface: 150.892

Pharmacophoric Properties
Hydrogen bond donors: 3	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.