MMsINC Database Search


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MMsINC code: MMs02594710

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S₂

SMILES:

S1\C(=C/c2ccc(cc2)C(=O)NC(CC)C(O)=O)\C(=O)N(C)C1=S

InChI:

InChI=1/C16H16N2O4S2/c1-3-11(15(21)22)17-13(19)10-6-4-9(5-7-10)8-12-14(20)18(2)16(23)24-12/h4-8,11H,3H2,1-2H3,(H,17,19)(H,21,22)/b12-8-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0551 kcal/mol

Physical Properties
Molecular Weight: 364.446 g/mol	logS: -4.9089	SlogP: 2.1106	Reactive groups: 0

Topological Properties
Globularity: 0.0217815	Sterimol/B1: 2.49432	Sterimol/B2: 3.22287	Sterimol/B3: 3.70175
Sterimol/B4: 6.3611	Sterimol/L: 18.5216

Surface and Volume Properties
Accessible surface: 595.697	Positive charged surface: 318.501	Negative charged surface: 277.196	Volume: 315.875
Hydrophobic surface: 315.966	Hydrophilic surface: 279.731

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02594711
OTAVA-ZINC05374712