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MMsINC code: MMs02281783

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)=84.0956 kcal/mol

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

Topological Properties
Globularity: 0.0853966	Sterimol/B1: 2.40662	Sterimol/B2: 4.10296	Sterimol/B3: 4.54577
Sterimol/B4: 5.44652	Sterimol/L: 16.6349

Surface and Volume Properties
Accessible surface: 553.057	Positive charged surface: 349.179	Negative charged surface: 203.877	Volume: 290.25
Hydrophobic surface: 363.882	Hydrophilic surface: 189.175

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

MMs02281784
NCID-ZINC01639579