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ENAMINE-ZINC04485643

MMsINC code: MMs01541978

Type: Tautomer
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(C(C(=O)Nc1cc2OCOc2cc1)C)c1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C20H19N3O3S/c1-3-10-23-16-7-5-4-6-15(16)22-20(23)27-13(2)19(24)21-14-8-9-17-18(11-14)26-12-25-17/h3-9,11,13H,1,10,12H2,2H3,(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0832 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -6.0967	SlogP: 4.3367	Reactive groups: 0

Topological Properties
Globularity: 0.0255725	Sterimol/B1: 2.26182	Sterimol/B2: 4.17825	Sterimol/B3: 4.29647
Sterimol/B4: 6.45107	Sterimol/L: 20.0508

Surface and Volume Properties
Accessible surface: 644.913	Positive charged surface: 387.108	Negative charged surface: 257.805	Volume: 352.75
Hydrophobic surface: 443.964	Hydrophilic surface: 200.949

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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Parent related molecule:

MMs01541977
ENAMINE-ZINC04485643