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NCID-ZINC01647183

MMsINC code: MMs02287706

Type: Ionized
Formula: C₂₀H₂₀NO₄S-

SMILES:

S(CCC(NC(=O)Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C20H21NO4S/c1-26-12-11-17(20(24)25)21-18(22)13-14-7-9-16(10-8-14)19(23)15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,22)(H,24,25)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9575 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -5.11523	SlogP: 1.44787	Reactive groups: 0

Topological Properties
Globularity: 0.0451848	Sterimol/B1: 2.08713	Sterimol/B2: 3.38824	Sterimol/B3: 4.40831
Sterimol/B4: 8.50926	Sterimol/L: 19.4691

Surface and Volume Properties
Accessible surface: 659.396	Positive charged surface: 343.009	Negative charged surface: 316.387	Volume: 353.25
Hydrophobic surface: 475.935	Hydrophilic surface: 183.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02287705
NCID-ZINC01647183