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MMsINC code: MMs02014897

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

s1c2c(CCN(C2)C)c(C(=O)N)c1NC(=O)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3222 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -5.65812	SlogP: 3.50677	Reactive groups: 0

Topological Properties
Globularity: 0.012611	Sterimol/B1: 2.69304	Sterimol/B2: 2.92736	Sterimol/B3: 3.21227
Sterimol/B4: 7.26556	Sterimol/L: 19.4755

Surface and Volume Properties
Accessible surface: 607.915	Positive charged surface: 381.21	Negative charged surface: 216.495	Volume: 339.125
Hydrophobic surface: 473.59	Hydrophilic surface: 134.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02014898
IFLAB-ZINC04087105