MMsINC Database Search


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MMsINC code: MMs00179549

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

s1c(C(=O)N2CCCCC2)c(C)c(C#N)c1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2S/c1-13-6-8-15(9-7-13)18(24)22-19-16(12-21)14(2)17(26-19)20(25)23-10-4-3-5-11-23/h6-9H,3-5,10-11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8275 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.25241	SlogP: 4.11502	Reactive groups: 0

Topological Properties
Globularity: 0.0338438	Sterimol/B1: 3.28969	Sterimol/B2: 3.48373	Sterimol/B3: 3.62167
Sterimol/B4: 7.43084	Sterimol/L: 18.5188

Surface and Volume Properties
Accessible surface: 626.821	Positive charged surface: 385.177	Negative charged surface: 241.644	Volume: 349.375
Hydrophobic surface: 505.913	Hydrophilic surface: 120.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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.