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CHEMBRIDGE-ZINC02983210

MMsINC code: MMs00744982

Type: Ionized
Formula: C₂₁H₂₃N₂O₄S-

SMILES:

S(CCC(NC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C21H24N2O4S/c1-28-13-12-17(21(26)27)22-20(25)18(14-15-8-4-2-5-9-15)23-19(24)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2467 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.491 g/mol	logS: -4.98289	SlogP: 1.01547	Reactive groups: 0

Topological Properties
Globularity: 0.214504	Sterimol/B1: 2.35862	Sterimol/B2: 5.11462	Sterimol/B3: 7.42609
Sterimol/B4: 8.68519	Sterimol/L: 15.8681

Surface and Volume Properties
Accessible surface: 684.231	Positive charged surface: 366.648	Negative charged surface: 317.583	Volume: 384.625
Hydrophobic surface: 505.027	Hydrophilic surface: 179.204

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:

MMs00744981
CHEMBRIDGE-ZINC02983210