MMsINC Database Search


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MMsINC code: MMs01712535

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(CC(=O)c1[nH]ccc1)C1=Nc2c(cccc2)C(=O)N1C(COC)C

InChI:

InChI=1/C18H19N3O3S/c1-12(10-24-2)21-17(23)13-6-3-4-7-14(13)20-18(21)25-11-16(22)15-8-5-9-19-15/h3-9,12,19H,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6429 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -4.29854	SlogP: 3.109	Reactive groups: 0

Topological Properties
Globularity: 0.0643096	Sterimol/B1: 2.34817	Sterimol/B2: 2.91406	Sterimol/B3: 6.05454
Sterimol/B4: 8.94053	Sterimol/L: 16.934

Surface and Volume Properties
Accessible surface: 612.949	Positive charged surface: 390.171	Negative charged surface: 222.778	Volume: 329.625
Hydrophobic surface: 466.435	Hydrophilic surface: 146.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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.