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MMsINC code: MMs01796910

Type: Ionized
Formula: C₁₆H₂₃N₂O₃S-

SMILES:

S(CCC(NC(=O)NC(CCc1ccccc1)C)C(=O)[O-])C

InChI:

InChI=1/C16H24N2O3S/c1-12(8-9-13-6-4-3-5-7-13)17-16(21)18-14(15(19)20)10-11-22-2/h3-7,12,14H,8-11H2,1-2H3,(H,19,20)(H2,17,18,21)/p-1/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9003 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -3.41262	SlogP: 1.17847	Reactive groups: 1

Topological Properties
Globularity: 0.0421353	Sterimol/B1: 2.41673	Sterimol/B2: 2.55296	Sterimol/B3: 4.0606
Sterimol/B4: 8.46083	Sterimol/L: 18.0642

Surface and Volume Properties
Accessible surface: 615.987	Positive charged surface: 353.421	Negative charged surface: 262.566	Volume: 321.25
Hydrophobic surface: 428.569	Hydrophilic surface: 187.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01796909
IBS-ZINC02156687