MMsINC Database Search


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MMsINC code: MMs02005017

Type: Neutral
Formula: C₁₆H₁₅NO₅S₂

SMILES:

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

InChI:

InChI=1/C16H15NO5S2/c1-9-2-4-10(5-3-9)8-12-14(20)17(16(23)24-12)11(15(21)22)6-7-13(18)19/h2-5,8,11H,6-7H2,1H3,(H,18,19)(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)=88.6922 kcal/mol

Physical Properties
Molecular Weight: 365.43 g/mol	logS: -4.78724	SlogP: 2.51422	Reactive groups: 0

Topological Properties
Globularity: 0.0839535	Sterimol/B1: 4.23528	Sterimol/B2: 4.64929	Sterimol/B3: 5.09654
Sterimol/B4: 5.38754	Sterimol/L: 15.7606

Surface and Volume Properties
Accessible surface: 574.758	Positive charged surface: 279.796	Negative charged surface: 294.961	Volume: 310.25
Hydrophobic surface: 288.094	Hydrophilic surface: 286.664

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02005018
IFLAB-ZINC03072396