MMsINC Database Search


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MMsINC code: MMs01963988

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S

SMILES:

S1c2n(C(C)=C1C(=O)NCCOC)c(cn2)C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H19N3O4S/c1-11-16(17(23)19-7-8-24-2)26-18-20-10-14(21(11)18)15(22)12-5-4-6-13(9-12)25-3/h4-6,9-10H,7-8H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.356 kcal/mol

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -4.29498	SlogP: 2.1795	Reactive groups: 0

Topological Properties
Globularity: 0.0183679	Sterimol/B1: 2.25645	Sterimol/B2: 2.44123	Sterimol/B3: 3.81924
Sterimol/B4: 6.5242	Sterimol/L: 20.1118

Surface and Volume Properties
Accessible surface: 634.847	Positive charged surface: 438.003	Negative charged surface: 196.843	Volume: 338
Hydrophobic surface: 520.928	Hydrophilic surface: 113.919

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.