MMsINC Database Search


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MMsINC code: MMs00365316

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S₂

SMILES:

S1\C(=C/c2cc([N+](=O)[O-])ccc2)\C(=O)N(c2ccc(OC)cc2)C1=S

InChI:

InChI=1/C17H12N2O4S2/c1-23-14-7-5-12(6-8-14)18-16(20)15(25-17(18)24)10-11-3-2-4-13(9-11)19(21)22/h2-10H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.074 kcal/mol

Physical Properties
Molecular Weight: 372.425 g/mol	logS: -6.90242	SlogP: 4.0092	Reactive groups: 0

Topological Properties
Globularity: 0.110224	Sterimol/B1: 2.51979	Sterimol/B2: 3.5671	Sterimol/B3: 5.17646
Sterimol/B4: 8.41703	Sterimol/L: 15.0401

Surface and Volume Properties
Accessible surface: 576.339	Positive charged surface: 263.066	Negative charged surface: 313.273	Volume: 313.5
Hydrophobic surface: 366.798	Hydrophilic surface: 209.541

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.