MMsINC Database Search


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

CHEMDIV-ZINC06745195

MMsINC code: MMs01008861

Type: Ionized
Formula: C₁₇H₂₁N₂O₆S-

SMILES:

S1C2N(C(=O)C2NC(=O)C2CCCCC2)C(C(=O)[O-])=C(C1)COC(=O)C

InChI:

InChI=1/C17H22N2O6S/c1-9(20)25-7-11-8-26-16-12(15(22)19(16)13(11)17(23)24)18-14(21)10-5-3-2-4-6-10/h10,12,16H,2-8H2,1H3,(H,18,21)(H,23,24)/p-1/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.067 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.429 g/mol	logS: -4.10728	SlogP: -0.4663	Reactive groups: 0

Topological Properties
Globularity: 0.0691634	Sterimol/B1: 2.14684	Sterimol/B2: 3.43469	Sterimol/B3: 4.94497
Sterimol/B4: 8.11539	Sterimol/L: 17.4463

Surface and Volume Properties
Accessible surface: 629.873	Positive charged surface: 345.592	Negative charged surface: 251.213	Volume: 335.25
Hydrophobic surface: 384.588	Hydrophilic surface: 245.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs01008860
CHEMDIV-ZINC06745195