MMsINC Database Search


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MMsINC code: MMs00843120

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S1c2c(N(CC(=O)NCc3cccnc3)C(=O)C1CC)cccc2

InChI:

InChI=1/C18H19N3O2S/c1-2-15-18(23)21(14-7-3-4-8-16(14)24-15)12-17(22)20-11-13-6-5-9-19-10-13/h3-10,15H,2,11-12H2,1H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2607 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.86253	SlogP: 2.8817	Reactive groups: 0

Topological Properties
Globularity: 0.0603608	Sterimol/B1: 2.38662	Sterimol/B2: 2.55627	Sterimol/B3: 4.83266
Sterimol/B4: 8.07031	Sterimol/L: 16.6495

Surface and Volume Properties
Accessible surface: 580.57	Positive charged surface: 374.847	Negative charged surface: 205.723	Volume: 322.25
Hydrophobic surface: 438.707	Hydrophilic surface: 141.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.