MMsINC Database Search


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MMsINC code: MMs01686228

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S(CCCCN1C(=O)c2c(cccc2)C1=O)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C20H19N3O2S/c1-13-8-9-16-17(12-13)22-20(21-16)26-11-5-4-10-23-18(24)14-6-2-3-7-15(14)19(23)25/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4934 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -6.64937	SlogP: 4.03982	Reactive groups: 0

Topological Properties
Globularity: 0.0320536	Sterimol/B1: 2.14487	Sterimol/B2: 3.99732	Sterimol/B3: 3.99842
Sterimol/B4: 7.99899	Sterimol/L: 19.6994

Surface and Volume Properties
Accessible surface: 657.952	Positive charged surface: 381.583	Negative charged surface: 276.37	Volume: 345.5
Hydrophobic surface: 494.389	Hydrophilic surface: 163.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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.