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MMsINC code: MMs02740924

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S=C(Nc1ccccc1)N(CC1=Cc2c(NC1=O)c(ccc2C)C)CCO

InChI:

InChI=1/C21H23N3O2S/c1-14-8-9-15(2)19-18(14)12-16(20(26)23-19)13-24(10-11-25)21(27)22-17-6-4-3-5-7-17/h3-9,12,25H,10-11,13H2,1-2H3,(H,22,27)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.075 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.84187	SlogP: 3.33024	Reactive groups: 0

Topological Properties
Globularity: 0.117368	Sterimol/B1: 2.24428	Sterimol/B2: 2.47248	Sterimol/B3: 5.76218
Sterimol/B4: 9.05029	Sterimol/L: 15.4958

Surface and Volume Properties
Accessible surface: 631.516	Positive charged surface: 406.727	Negative charged surface: 224.788	Volume: 364.875
Hydrophobic surface: 505.043	Hydrophilic surface: 126.473

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.