MMsINC Database Search


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MMsINC code: MMs01580570

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

s1cc(nc1NC(=O)C(OC(=O)c1ccncc1)C)-c1ccc(cc1)CC

InChI:

InChI=1/C20H19N3O3S/c1-3-14-4-6-15(7-5-14)17-12-27-20(22-17)23-18(24)13(2)26-19(25)16-8-10-21-11-9-16/h4-13H,3H2,1-2H3,(H,22,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.936 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -5.6878	SlogP: 3.95147	Reactive groups: 0

Topological Properties
Globularity: 0.0177179	Sterimol/B1: 3.07785	Sterimol/B2: 3.57548	Sterimol/B3: 3.71186
Sterimol/B4: 5.02385	Sterimol/L: 22.7582

Surface and Volume Properties
Accessible surface: 667.768	Positive charged surface: 405.534	Negative charged surface: 262.234	Volume: 355.875
Hydrophobic surface: 518.994	Hydrophilic surface: 148.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.