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CHEMDIV-ZINC06745204

MMsINC code: MMs01008864

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)=43.6514 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: 0.0470565	Sterimol/B1: 2.07415	Sterimol/B2: 3.68516	Sterimol/B3: 5.13477
Sterimol/B4: 7.95037	Sterimol/L: 18.3102

Surface and Volume Properties
Accessible surface: 634.48	Positive charged surface: 352.155	Negative charged surface: 253.788	Volume: 338.25
Hydrophobic surface: 385.299	Hydrophilic surface: 249.181

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

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Parent related molecule:

MMs01008863
CHEMDIV-ZINC06745204