MMsINC Database Search


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MMsINC code: MMs00587729

Type: Neutral
Formula: C₁₆H₁₃N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)N)c1oc2c(n1)cccc2

InChI:

InChI=1/C16H13N3O3S/c17-15(21)10-5-7-11(8-6-10)18-14(20)9-23-16-19-12-3-1-2-4-13(12)22-16/h1-8H,9H2,(H2,17,21)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5819 kcal/mol

Physical Properties
Molecular Weight: 327.364 g/mol	logS: -5.88658	SlogP: 2.6575	Reactive groups: 0

Topological Properties
Globularity: 0.00792138	Sterimol/B1: 2.54278	Sterimol/B2: 2.83647	Sterimol/B3: 3.42707
Sterimol/B4: 4.42591	Sterimol/L: 20.1811

Surface and Volume Properties
Accessible surface: 569.562	Positive charged surface: 313.045	Negative charged surface: 256.517	Volume: 289.25
Hydrophobic surface: 340.513	Hydrophilic surface: 229.049

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.