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MMsINC code: MMs03305270

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S₂

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)CSCCCC

InChI:

InChI=1/C14H22N2O4S2/c1-4-5-6-21-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)22-12(9)16/h9-10,12H,4-7H2,1-3H3,(H,15,17)(H,19,20)/t9-,10+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.068 kcal/mol

Physical Properties
Molecular Weight: 346.472 g/mol	logS: -3.68632	SlogP: 1.1514	Reactive groups: 0

Topological Properties
Globularity: 0.0479461	Sterimol/B1: 3.86273	Sterimol/B2: 4.02772	Sterimol/B3: 4.16876
Sterimol/B4: 4.78797	Sterimol/L: 18.4455

Surface and Volume Properties
Accessible surface: 600.957	Positive charged surface: 344.592	Negative charged surface: 222.419	Volume: 312.375
Hydrophobic surface: 319.796	Hydrophilic surface: 281.161

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03305271
PUBCHEM-ZINC05553263