MMsINC Database Search


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MMsINC code: MMs01277337

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S₂

SMILES:

s1c2c(nc1SCC(=O)NC(=O)c1ccccc1OC)cccc2

InChI:

InChI=1/C17H14N2O3S2/c1-22-13-8-4-2-6-11(13)16(21)19-15(20)10-23-17-18-12-7-3-5-9-14(12)24-17/h2-9H,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3113 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -6.07129	SlogP: 3.3536	Reactive groups: 0

Topological Properties
Globularity: 0.00278305	Sterimol/B1: 2.3772	Sterimol/B2: 2.37835	Sterimol/B3: 2.57365
Sterimol/B4: 7.03107	Sterimol/L: 19.5527

Surface and Volume Properties
Accessible surface: 599.732	Positive charged surface: 335.557	Negative charged surface: 264.175	Volume: 315.875
Hydrophobic surface: 455.843	Hydrophilic surface: 143.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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.