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MMsINC code: MMs00468014

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(CCC(NC(=O)C1NCc2c(C1)cccc2)C(O)=O)C

InChI:

InChI=1/C15H20N2O3S/c1-21-7-6-12(15(19)20)17-14(18)13-8-10-4-2-3-5-11(10)9-16-13/h2-5,12-13,16H,6-9H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6018 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.67131	SlogP: 1.28977	Reactive groups: 0

Topological Properties
Globularity: 0.0912797	Sterimol/B1: 1.97438	Sterimol/B2: 2.86534	Sterimol/B3: 4.71591
Sterimol/B4: 8.88839	Sterimol/L: 15.9266

Surface and Volume Properties
Accessible surface: 558.951	Positive charged surface: 346.74	Negative charged surface: 212.211	Volume: 293.75
Hydrophobic surface: 374.2	Hydrophilic surface: 184.751

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

MMs00468015
AURORAFEINCHEMIE-ZINC04085212