MMsINC Database Search


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MMsINC code: MMs01525499

Type: Neutral
Formula: C₁₇H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COc1ccccc1C#N

InChI:

InChI=1/C17H17N3O4S/c18-11-14-3-1-2-4-16(14)24-12-17(21)20-10-9-13-5-7-15(8-6-13)25(19,22)23/h1-8H,9-10,12H2,(H,20,21)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3717 kcal/mol

Physical Properties
Molecular Weight: 359.406 g/mol	logS: -4.01474	SlogP: 0.943354	Reactive groups: 0

Topological Properties
Globularity: 0.0260905	Sterimol/B1: 3.50468	Sterimol/B2: 3.61627	Sterimol/B3: 3.62859
Sterimol/B4: 6.13231	Sterimol/L: 21.1244

Surface and Volume Properties
Accessible surface: 637.765	Positive charged surface: 348.653	Negative charged surface: 289.112	Volume: 323
Hydrophobic surface: 376.069	Hydrophilic surface: 261.696

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01525500
ENAMINE-ZINC03618284