MMsINC Database Search


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MMsINC code: MMs01010956

Type: Neutral
Formula: C₂₀H₁₉N₃OS

SMILES:

S1Cc2c([nH]nc2C(=O)Nc2ccc(cc2)C(C)C)-c2c1cccc2

InChI:

InChI=1/C20H19N3OS/c1-12(2)13-7-9-14(10-8-13)21-20(24)19-16-11-25-17-6-4-3-5-15(17)18(16)22-23-19/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5157 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -6.98717	SlogP: 5.3245	Reactive groups: 0

Topological Properties
Globularity: 0.0225552	Sterimol/B1: 2.47031	Sterimol/B2: 3.53809	Sterimol/B3: 4.11081
Sterimol/B4: 4.89763	Sterimol/L: 19.9354

Surface and Volume Properties
Accessible surface: 597.486	Positive charged surface: 354.325	Negative charged surface: 243.161	Volume: 333.875
Hydrophobic surface: 416.24	Hydrophilic surface: 181.246

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.