MMsINC Database Search


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MMsINC code: MMs01372794

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)\C=C\c1occc1

InChI:

InChI=1/C15H16N2O4S/c16-22(19,20)14-6-3-12(4-7-14)9-10-17-15(18)8-5-13-2-1-11-21-13/h1-8,11H,9-10H2,(H,17,18)(H2,16,19,20)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.18953 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -3.84438	SlogP: 1.29907	Reactive groups: 0

Topological Properties
Globularity: 0.0295503	Sterimol/B1: 3.45882	Sterimol/B2: 3.6276	Sterimol/B3: 3.63702
Sterimol/B4: 3.64758	Sterimol/L: 20.6943

Surface and Volume Properties
Accessible surface: 580.109	Positive charged surface: 302.926	Negative charged surface: 277.183	Volume: 288.375
Hydrophobic surface: 389.705	Hydrophilic surface: 190.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01372795
ENAMINE-ZINC03325392