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MMsINC code: MMs01604832

Type: Tautomer
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(C(C(=O)NC(=O)N)C)c1ncc(n1-c1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C20H20N4O3S/c1-13(18(25)23-19(21)26)28-20-22-12-16(14-8-4-3-5-9-14)24(20)15-10-6-7-11-17(15)27-2/h3-13H,1-2H3,(H3,21,23,25,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.634 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -6.60997	SlogP: 3.2234	Reactive groups: 0

Topological Properties
Globularity: 0.114225	Sterimol/B1: 3.70465	Sterimol/B2: 4.51855	Sterimol/B3: 6.21194
Sterimol/B4: 6.91906	Sterimol/L: 18.3407

Surface and Volume Properties
Accessible surface: 653.883	Positive charged surface: 421.82	Negative charged surface: 232.063	Volume: 364.75
Hydrophobic surface: 444.296	Hydrophilic surface: 209.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01604831
ENAMINE-ZINC05263663