MMsINC Database Search


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MMsINC code: MMs01402760

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S\1c2c(N(C)/C/1=N\C(=O)C1CC(=O)N(C1)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H19N3O2S/c1-13-7-9-15(10-8-13)23-12-14(11-18(23)24)19(25)21-20-22(2)16-5-3-4-6-17(16)26-20/h3-10,14H,11-12H2,1-2H3/b21-20+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6509 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.74515	SlogP: 3.47262	Reactive groups: 0

Topological Properties
Globularity: 0.0386087	Sterimol/B1: 2.68331	Sterimol/B2: 2.95996	Sterimol/B3: 4.47057
Sterimol/B4: 6.64591	Sterimol/L: 18.9892

Surface and Volume Properties
Accessible surface: 603.991	Positive charged surface: 330.421	Negative charged surface: 273.57	Volume: 338.75
Hydrophobic surface: 476.778	Hydrophilic surface: 127.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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.