MMsINC Database Search


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

MMsINC code: MMs02877682

Type: Neutral
Formula: C₂₁H₂₅NO₃S

SMILES:

S(C(C(=O)NC(CC(C)C)C(OC)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO3S/c1-15(2)14-18(21(24)25-3)22-20(23)19(16-10-6-4-7-11-16)26-17-12-8-5-9-13-17/h4-13,15,18-19H,14H2,1-3H3,(H,22,23)/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9622 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -6.31434	SlogP: 4.3194	Reactive groups: 0

Topological Properties
Globularity: 0.1319	Sterimol/B1: 2.21448	Sterimol/B2: 5.15669	Sterimol/B3: 5.62928
Sterimol/B4: 7.9518	Sterimol/L: 14.7656

Surface and Volume Properties
Accessible surface: 633.557	Positive charged surface: 406.995	Negative charged surface: 226.562	Volume: 369.875
Hydrophobic surface: 534.876	Hydrophilic surface: 98.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.