MMsINC Database Search


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

MMsINC code: MMs01285434

Type: Ionized
Formula: C₁₇H₁₈NO₄S-

SMILES:

S(CCC(NC(=O)COc1c2c(ccc1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C17H19NO4S/c1-23-10-9-14(17(20)21)18-16(19)11-22-15-8-4-6-12-5-2-3-7-13(12)15/h2-8,14H,9-11H2,1H3,(H,18,19)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2247 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.93565	SlogP: 1.2064	Reactive groups: 0

Topological Properties
Globularity: 0.0706226	Sterimol/B1: 2.18604	Sterimol/B2: 2.20273	Sterimol/B3: 5.05305
Sterimol/B4: 8.87378	Sterimol/L: 15.7247

Surface and Volume Properties
Accessible surface: 604.132	Positive charged surface: 315.104	Negative charged surface: 277.889	Volume: 312.25
Hydrophobic surface: 442.215	Hydrophilic surface: 161.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01285433
ENAMINE-ZINC02679873