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MMsINC code: MMs00451724

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(CCC(NC(=O)NCc1ccccc1)C(O)=O)C

InChI:

InChI=1/C13H18N2O3S/c1-19-8-7-11(12(16)17)15-13(18)14-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2462 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -2.56172	SlogP: 1.9585	Reactive groups: 1

Topological Properties
Globularity: 0.0548473	Sterimol/B1: 2.14209	Sterimol/B2: 2.92675	Sterimol/B3: 3.70218
Sterimol/B4: 9.21817	Sterimol/L: 15.1064

Surface and Volume Properties
Accessible surface: 552.174	Positive charged surface: 329.88	Negative charged surface: 222.294	Volume: 268
Hydrophobic surface: 365.014	Hydrophilic surface: 187.16

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00451725
AURORAFEINCHEMIE-ZINC02152491