MMsINC Database Search


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MMsINC code: MMs03796613

Type: Ionized
Formula: C₁₇H₁₄N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)NCC=C)\C#N

InChI:

InChI=1/C17H15N3O4S/c1-2-9-20-17(21)13(11-18)10-14-5-8-16(24-14)12-3-6-15(7-4-12)25(19,22)23/h2-8,10H,1,9H2,(H3,19,20,21,22,23)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8117 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -5.31777	SlogP: 2.12738	Reactive groups: 0

Topological Properties
Globularity: 0.0163117	Sterimol/B1: 2.43914	Sterimol/B2: 2.71201	Sterimol/B3: 3.93822
Sterimol/B4: 8.26548	Sterimol/L: 18.5369

Surface and Volume Properties
Accessible surface: 612.706	Positive charged surface: 287.463	Negative charged surface: 325.243	Volume: 316.5
Hydrophobic surface: 353.021	Hydrophilic surface: 259.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs03796612
PUBCHEM-ZINC06562632