MMsINC Database Search


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MMsINC code: MMs01471806

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(C(C(=O)N)C)C1=Nc2c(cccc2)C(=O)N1Cc1ccc(cc1)C

InChI:

InChI=1/C19H19N3O2S/c1-12-7-9-14(10-8-12)11-22-18(24)15-5-3-4-6-16(15)21-19(22)25-13(2)17(20)23/h3-10,13H,11H2,1-2H3,(H2,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3489 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.98089	SlogP: 3.51192	Reactive groups: 0

Topological Properties
Globularity: 0.137739	Sterimol/B1: 2.23885	Sterimol/B2: 5.70787	Sterimol/B3: 6.44044
Sterimol/B4: 7.33599	Sterimol/L: 13.8634

Surface and Volume Properties
Accessible surface: 595.819	Positive charged surface: 352.859	Negative charged surface: 242.96	Volume: 332.25
Hydrophobic surface: 426.405	Hydrophilic surface: 169.414

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.