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MMsINC code: MMs02157966

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S1C(C)(C)C(NC1CNC(=O)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9774 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -3.03113	SlogP: 1.23957	Reactive groups: 0

Topological Properties
Globularity: 0.0633037	Sterimol/B1: 2.39596	Sterimol/B2: 2.41166	Sterimol/B3: 4.63801
Sterimol/B4: 6.0974	Sterimol/L: 17.0843

Surface and Volume Properties
Accessible surface: 552.331	Positive charged surface: 348.369	Negative charged surface: 203.962	Volume: 291.5
Hydrophobic surface: 364.204	Hydrophilic surface: 188.127

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

MMs02157967
MAYBRIDGE-ZINC01639580