MMsINC Database Search


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MMsINC code: MMs01646836

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(C(C(=O)NC(C)c1ccccc1)C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C20H21N3O2S/c1-13(15-9-5-4-6-10-15)21-18(24)14(2)26-20-22-17-12-8-7-11-16(17)19(25)23(20)3/h4-14H,1-3H3,(H,21,24)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1057 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.72819	SlogP: 3.8543	Reactive groups: 0

Topological Properties
Globularity: 0.0410232	Sterimol/B1: 2.34654	Sterimol/B2: 3.23977	Sterimol/B3: 5.3354
Sterimol/B4: 7.66546	Sterimol/L: 17.784

Surface and Volume Properties
Accessible surface: 635.508	Positive charged surface: 380.052	Negative charged surface: 255.455	Volume: 352.875
Hydrophobic surface: 504.083	Hydrophilic surface: 131.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.