MMsINC Database Search


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MMsINC code: MMs00569774

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(CC(=O)NC(C(OC)=O)c1ccccc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H19N3O3S/c1-12-8-9-14-15(10-12)21-19(20-14)26-11-16(23)22-17(18(24)25-2)13-6-4-3-5-7-13/h3-10,17H,11H2,1-2H3,(H,20,21)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5288 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -6.25028	SlogP: 3.08942	Reactive groups: 0

Topological Properties
Globularity: 0.0491047	Sterimol/B1: 3.16291	Sterimol/B2: 3.45753	Sterimol/B3: 4.60476
Sterimol/B4: 7.09237	Sterimol/L: 18.3573

Surface and Volume Properties
Accessible surface: 665.428	Positive charged surface: 406.326	Negative charged surface: 259.102	Volume: 341.625
Hydrophobic surface: 516.103	Hydrophilic surface: 149.325

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.