MMsINC Database Search


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MMsINC code: MMs02715106

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S₂

SMILES:

S1c2c(N(CC(OCN3c4c(SC3=O)cccc4)=O)C1=O)cccc2

InChI:

InChI=1/C17H12N2O4S2/c20-15(9-18-11-5-1-3-7-13(11)24-16(18)21)23-10-19-12-6-2-4-8-14(12)25-17(19)22/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1863 kcal/mol

Physical Properties
Molecular Weight: 372.425 g/mol	logS: -4.74607	SlogP: 3.9517	Reactive groups: 1

Topological Properties
Globularity: 0.25929	Sterimol/B1: 2.87989	Sterimol/B2: 3.61652	Sterimol/B3: 6.13341
Sterimol/B4: 6.48568	Sterimol/L: 11.8317

Surface and Volume Properties
Accessible surface: 553.289	Positive charged surface: 261.149	Negative charged surface: 292.14	Volume: 312.875
Hydrophobic surface: 334.15	Hydrophilic surface: 219.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.