MMsINC Database Search


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MMsINC code: MMs00971978

Type: Neutral
Formula: C₁₈H₁₃NO₃S₂

SMILES:

s1c-2c(cc1C(=O)NCc1sccc1)C(Oc1c-2cc(cc1)C)=O

InChI:

InChI=1/C18H13NO3S2/c1-10-4-5-14-12(7-10)16-13(18(21)22-14)8-15(24-16)17(20)19-9-11-3-2-6-23-11/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7808 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -6.66165	SlogP: 4.51402	Reactive groups: 0

Topological Properties
Globularity: 0.0226559	Sterimol/B1: 1.9752	Sterimol/B2: 3.58906	Sterimol/B3: 3.5924
Sterimol/B4: 9.07086	Sterimol/L: 16.3793

Surface and Volume Properties
Accessible surface: 587.529	Positive charged surface: 271.8	Negative charged surface: 315.729	Volume: 309.75
Hydrophobic surface: 473.795	Hydrophilic surface: 113.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.