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BACHEM-ZINC01576196

MMsINC code: MMs00482301

Type: Ionized
Formula: C₁₅H₁₉N₂O₄S-

SMILES:

S(CCC(NC(=O)C(NC=O)Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C15H20N2O4S/c1-22-8-7-12(15(20)21)17-14(19)13(16-10-18)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9865 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 323.393 g/mol	logS: -3.11127	SlogP: -0.66853	Reactive groups: 0

Topological Properties
Globularity: 0.0828803	Sterimol/B1: 2.58784	Sterimol/B2: 3.39663	Sterimol/B3: 4.8596
Sterimol/B4: 7.69754	Sterimol/L: 16.147

Surface and Volume Properties
Accessible surface: 573.79	Positive charged surface: 320.114	Negative charged surface: 253.676	Volume: 305.125
Hydrophobic surface: 366.006	Hydrophilic surface: 207.784

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

MMs00482300
BACHEM-ZINC01576196