MMsINC Database Search


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MMsINC code: MMs01670799

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S

SMILES:

S(C)C=1NC(=O)c2c(nc(cc2C(OC)=O)-c2ccc(OC)cc2)N=1

InChI:

InChI=1/C17H15N3O4S/c1-23-10-6-4-9(5-7-10)12-8-11(16(22)24-2)13-14(18-12)19-17(25-3)20-15(13)21/h4-8H,1-3H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1339 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -5.1197	SlogP: 2.6377	Reactive groups: 0

Topological Properties
Globularity: 0.0133352	Sterimol/B1: 2.66863	Sterimol/B2: 2.90473	Sterimol/B3: 6.72133
Sterimol/B4: 7.47248	Sterimol/L: 16.5086

Surface and Volume Properties
Accessible surface: 596.131	Positive charged surface: 382.366	Negative charged surface: 208.359	Volume: 313
Hydrophobic surface: 416.943	Hydrophilic surface: 179.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.