MMsINC Database Search


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MMsINC code: MMs02653336

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H19N3O2S/c1-13(22)21-16(12-24-18(21)15-7-3-2-4-8-15)17(23)20-11-14-6-5-9-19-10-14/h2-10,16,18H,11-12H2,1H3,(H,20,23)/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4179 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.13616	SlogP: 2.7224	Reactive groups: 0

Topological Properties
Globularity: 0.0989916	Sterimol/B1: 2.5445	Sterimol/B2: 4.50859	Sterimol/B3: 4.8406
Sterimol/B4: 6.47626	Sterimol/L: 17.3054

Surface and Volume Properties
Accessible surface: 583.088	Positive charged surface: 366.611	Negative charged surface: 216.476	Volume: 322
Hydrophobic surface: 468.265	Hydrophilic surface: 114.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.