MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ENAMINE-ZINC03354625

MMsINC code: MMs01391851

Type: Tautomer
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1nc2c(n1CCOC)cccc2

InChI:

InChI=1/C21H23N3O3S/c1-14(25)16-7-6-8-17(13-16)22-20(26)15(2)28-21-23-18-9-4-5-10-19(18)24(21)11-12-27-3/h4-10,13,15H,11-12H2,1-3H3,(H,22,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7939 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -6.10028	SlogP: 4.271	Reactive groups: 0

Topological Properties
Globularity: 0.0349992	Sterimol/B1: 1.99867	Sterimol/B2: 4.19011	Sterimol/B3: 4.92015
Sterimol/B4: 8.40965	Sterimol/L: 18.9725

Surface and Volume Properties
Accessible surface: 692.247	Positive charged surface: 437.42	Negative charged surface: 254.827	Volume: 379.5
Hydrophobic surface: 551.586	Hydrophilic surface: 140.661

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

search links for this molecule:

Parent related molecule:

MMs01391850
ENAMINE-ZINC03354625