MMsINC Database Search


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MMsINC code: MMs03964458

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

S1\C(=C/c2cccnc2)\C(=O)N(CCOc2ccccc2)C1=O

InChI:

InChI=1/C17H14N2O3S/c20-16-15(11-13-5-4-8-18-12-13)23-17(21)19(16)9-10-22-14-6-2-1-3-7-14/h1-8,11-12H,9-10H2/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1441 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -3.57125	SlogP: 3.1969	Reactive groups: 0

Topological Properties
Globularity: 0.121718	Sterimol/B1: 3.07858	Sterimol/B2: 3.46177	Sterimol/B3: 4.81453
Sterimol/B4: 6.6569	Sterimol/L: 15.4479

Surface and Volume Properties
Accessible surface: 553.071	Positive charged surface: 332.652	Negative charged surface: 220.419	Volume: 295
Hydrophobic surface: 440.891	Hydrophilic surface: 112.18

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.