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MMsINC code: MMs02903863

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(NC(CCSC)C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C17H22N2O4S2/c1-19(2)15-8-4-7-13-12(15)6-5-9-16(13)25(22,23)18-14(17(20)21)10-11-24-3/h4-9,14,18H,10-11H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.249 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -4.21764	SlogP: 2.3904	Reactive groups: 0

Topological Properties
Globularity: 0.103754	Sterimol/B1: 3.21808	Sterimol/B2: 3.48004	Sterimol/B3: 5.95562
Sterimol/B4: 6.23748	Sterimol/L: 18.3121

Surface and Volume Properties
Accessible surface: 607.867	Positive charged surface: 387.724	Negative charged surface: 215.58	Volume: 341.75
Hydrophobic surface: 437.879	Hydrophilic surface: 169.988

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02903864
PUBCHEM-ZINC02579060