MMsINC Database Search


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MMsINC code: MMs01525500

Type: Ionized
Formula: C₁₇H₁₆N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])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,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0543 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -4.03913	SlogP: 1.26755	Reactive groups: 0

Topological Properties
Globularity: 0.02775	Sterimol/B1: 3.49549	Sterimol/B2: 3.58695	Sterimol/B3: 3.70453
Sterimol/B4: 6.25366	Sterimol/L: 21.1498

Surface and Volume Properties
Accessible surface: 638.838	Positive charged surface: 321.818	Negative charged surface: 317.02	Volume: 324
Hydrophobic surface: 402.639	Hydrophilic surface: 236.199

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:

MMs01525499
ENAMINE-ZINC03618284