MMsINC Database Search


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

MMsINC code: MMs00453366

Type: Ionized
Formula: C₁₅H₂₁N₂O₃S-

SMILES:

S(CCC(NC(=O)Nc1ccc(cc1)C(C)C)C(=O)[O-])C

InChI:

InChI=1/C15H22N2O3S/c1-10(2)11-4-6-12(7-5-11)16-15(20)17-13(14(18)19)8-9-21-3/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8739 kcal/mol

Physical Properties
Molecular Weight: 309.41 g/mol	logS: -4.38249	SlogP: 1.8031	Reactive groups: 0

Topological Properties
Globularity: 0.0490116	Sterimol/B1: 2.44048	Sterimol/B2: 4.11784	Sterimol/B3: 4.95519
Sterimol/B4: 6.55223	Sterimol/L: 16.1382

Surface and Volume Properties
Accessible surface: 591.405	Positive charged surface: 347.074	Negative charged surface: 244.331	Volume: 303.5
Hydrophobic surface: 382.67	Hydrophilic surface: 208.735

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

MMs00453365
AURORAFEINCHEMIE-ZINC02423681