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NCID-ZINC01593817

MMsINC code: MMs02248226

Type: Ionized
Formula: C₁₇H₂₁N₂O₄S-

SMILES:

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

InChI:

InChI=1/C17H22N2O4S/c1-11(2)15(18-12(3)20)16(21)19-14(17(22)23)10-24-9-13-7-5-4-6-8-13/h4-8,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9231 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.431 g/mol	logS: -3.55479	SlogP: 0.8509	Reactive groups: 0

Topological Properties
Globularity: 0.0524939	Sterimol/B1: 2.35706	Sterimol/B2: 2.8547	Sterimol/B3: 4.34377
Sterimol/B4: 9.97542	Sterimol/L: 16.5169

Surface and Volume Properties
Accessible surface: 606.012	Positive charged surface: 341.151	Negative charged surface: 264.862	Volume: 334.75
Hydrophobic surface: 435.255	Hydrophilic surface: 170.757

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02248225
NCID-ZINC01593817