MMsINC Database Search


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

MMsINC code: MMs01117302

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

s1c2c(CCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)CNC(C)(C)C

InChI:

InChI=1/C21H27N3O3S/c1-21(2,3)22-12-17(25)24-20-18(15-6-5-7-16(15)28-20)19(26)23-13-8-10-14(27-4)11-9-13/h8-11,22H,5-7,12H2,1-4H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.833 kcal/mol

Physical Properties
Molecular Weight: 401.531 g/mol	logS: -4.89451	SlogP: 3.82424	Reactive groups: 0

Topological Properties
Globularity: 0.057891	Sterimol/B1: 2.48893	Sterimol/B2: 4.65427	Sterimol/B3: 5.98068
Sterimol/B4: 10.0014	Sterimol/L: 16.004

Surface and Volume Properties
Accessible surface: 714.899	Positive charged surface: 491.339	Negative charged surface: 223.56	Volume: 389.375
Hydrophobic surface: 565.246	Hydrophilic surface: 149.653

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01117303
CHEMSTAR-ZINC04553408