MMsINC Database Search


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MMsINC code: MMs01396215

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(CC(=O)NC(=O)c1n(ccc1)C)c1nc2c(cc(cc2C)C)c(c1)C

InChI:

InChI=1/C20H21N3O2S/c1-12-8-14(3)19-15(9-12)13(2)10-18(22-19)26-11-17(24)21-20(25)16-6-5-7-23(16)4/h5-10H,11H2,1-4H3,(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1301 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.23232	SlogP: 3.90646	Reactive groups: 0

Topological Properties
Globularity: 0.00660692	Sterimol/B1: 2.54606	Sterimol/B2: 2.60428	Sterimol/B3: 2.8192
Sterimol/B4: 7.3659	Sterimol/L: 19.2791

Surface and Volume Properties
Accessible surface: 648.316	Positive charged surface: 383.782	Negative charged surface: 259.224	Volume: 354
Hydrophobic surface: 499.958	Hydrophilic surface: 148.358

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.