MMsINC Database Search


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MMsINC code: MMs02521786

Type: Neutral
Formula: C₁₅H₁₄N₂O₅S

SMILES:

S1(=O)(=O)N(CCC(=O)NCc2occc2)C(=O)c2c1cccc2

InChI:

InChI=1/C15H14N2O5S/c18-14(16-10-11-4-3-9-22-11)7-8-17-15(19)12-5-1-2-6-13(12)23(17,20)21/h1-6,9H,7-8,10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2844 kcal/mol

Physical Properties
Molecular Weight: 334.352 g/mol	logS: -3.40043	SlogP: 1.397	Reactive groups: 0

Topological Properties
Globularity: 0.0625396	Sterimol/B1: 2.58732	Sterimol/B2: 3.66626	Sterimol/B3: 3.85453
Sterimol/B4: 6.08387	Sterimol/L: 17.7615

Surface and Volume Properties
Accessible surface: 568.549	Positive charged surface: 285.319	Negative charged surface: 283.23	Volume: 282.25
Hydrophobic surface: 397.298	Hydrophilic surface: 171.251

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.