MMsINC Database Search


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MMsINC code: MMs00832497

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)N)c1ncccc1

InChI:

InChI=1/C14H13N3O2S/c15-14(19)10-4-6-11(7-5-10)17-12(18)9-20-13-3-1-2-8-16-13/h1-8H,9H2,(H2,15,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.602 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.70795	SlogP: 1.9113	Reactive groups: 0

Topological Properties
Globularity: 0.00985807	Sterimol/B1: 2.40718	Sterimol/B2: 2.81644	Sterimol/B3: 2.8989
Sterimol/B4: 5.21392	Sterimol/L: 18.2418

Surface and Volume Properties
Accessible surface: 530.333	Positive charged surface: 313.706	Negative charged surface: 216.627	Volume: 260.875
Hydrophobic surface: 335.745	Hydrophilic surface: 194.588

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.