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CHEMDIV-ZINC02944272

MMsINC code: MMs00896196

Type: Ionized
Formula: C₂₀H₂₁N₂O₄S-

SMILES:

S(CCC(NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C)C(=O)[O-])C

InChI:

InChI=1/C20H22N2O4S/c1-13-7-9-14(10-8-13)18(23)21-16-6-4-3-5-15(16)19(24)22-17(20(25)26)11-12-27-2/h3-10,17H,11-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8023 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -5.42486	SlogP: 1.84872	Reactive groups: 0

Topological Properties
Globularity: 0.183576	Sterimol/B1: 3.53509	Sterimol/B2: 4.74362	Sterimol/B3: 6.01445
Sterimol/B4: 9.44866	Sterimol/L: 15.0119

Surface and Volume Properties
Accessible surface: 671.375	Positive charged surface: 356.185	Negative charged surface: 315.19	Volume: 364.125
Hydrophobic surface: 498.421	Hydrophilic surface: 172.954

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:

MMs00896195
CHEMDIV-ZINC02944272