MMsINC Database Search


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MMsINC code: MMs01197729

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S₂

SMILES:

s1c(nnc1SCc1ccc(cc1)C(C)C)NC(=O)c1ccccc1OC

InChI:

InChI=1/C20H21N3O2S2/c1-13(2)15-10-8-14(9-11-15)12-26-20-23-22-19(27-20)21-18(24)16-6-4-5-7-17(16)25-3/h4-11,13H,12H2,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1376 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -8.23886	SlogP: 5.4811	Reactive groups: 0

Topological Properties
Globularity: 0.0167445	Sterimol/B1: 3.01654	Sterimol/B2: 4.04974	Sterimol/B3: 4.27477
Sterimol/B4: 5.91386	Sterimol/L: 22.76

Surface and Volume Properties
Accessible surface: 705.074	Positive charged surface: 412.509	Negative charged surface: 292.565	Volume: 374.875
Hydrophobic surface: 529.357	Hydrophilic surface: 175.717

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

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Ions/Tautomers related molecules: no related molecules available.