MMsINC Database Search


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MMsINC code: MMs02496988

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S₂

SMILES:

S1Cc2ncc(cc2C(OC)=O)CSCc2ncc(cc2C(OC)=O)C1

InChI:

InChI=1/C18H18N2O4S2/c1-23-17(21)13-3-11-5-19-15(13)9-25-8-12-4-14(18(22)24-2)16(20-6-12)10-26-7-11/h3-6H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.83 kcal/mol

Physical Properties
Molecular Weight: 390.484 g/mol	logS: -3.75908	SlogP: 4.2956	Reactive groups: 0

Topological Properties
Globularity: 0.410359	Sterimol/B1: 1.98151	Sterimol/B2: 2.97661	Sterimol/B3: 5.80421
Sterimol/B4: 9.92191	Sterimol/L: 11.9412

Surface and Volume Properties
Accessible surface: 518.885	Positive charged surface: 392.618	Negative charged surface: 126.268	Volume: 336.125
Hydrophobic surface: 368.762	Hydrophilic surface: 150.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.