MMsINC Database Search


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MMsINC code: MMs01537818

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1CC)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C18H19N3O2S/c1-3-12-6-4-5-7-14(12)19-17(22)11-24-18-20-15-9-8-13(23-2)10-16(15)21-18/h4-10H,3,11H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5034 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -6.15022	SlogP: 3.86467	Reactive groups: 0

Topological Properties
Globularity: 0.0119964	Sterimol/B1: 2.22311	Sterimol/B2: 2.46978	Sterimol/B3: 3.4403
Sterimol/B4: 7.24973	Sterimol/L: 20.6104

Surface and Volume Properties
Accessible surface: 619.427	Positive charged surface: 392.64	Negative charged surface: 226.787	Volume: 324
Hydrophobic surface: 466.779	Hydrophilic surface: 152.648

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.