MMsINC Database Search


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

MMsINC code: MMs02372133

Type: Neutral
Formula: C₁₅H₂₇NO₃S

SMILES:

S(C(C)C)C(NC(=O)C1C(CCC1(C)C)(C)C)C(O)=O

InChI:

InChI=1/C15H27NO3S/c1-9(2)20-12(13(18)19)16-11(17)10-14(3,4)7-8-15(10,5)6/h9-10,12H,7-8H2,1-6H3,(H,16,17)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8329 kcal/mol

Physical Properties
Molecular Weight: 301.451 g/mol	logS: -4.68616	SlogP: 3.1173	Reactive groups: 0

Topological Properties
Globularity: 0.112461	Sterimol/B1: 2.98377	Sterimol/B2: 3.5537	Sterimol/B3: 3.92614
Sterimol/B4: 6.51205	Sterimol/L: 13.7746

Surface and Volume Properties
Accessible surface: 538.774	Positive charged surface: 354.157	Negative charged surface: 184.617	Volume: 299.875
Hydrophobic surface: 323.25	Hydrophilic surface: 215.524

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

Ions/Tautomers related molecules

MMs02372134
NCID-ZINC01856475