MMsINC Database Search


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MMsINC code: MMs01714048

Type: Ionized
Formula: C₁₇H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C17H20N2O3S/c1-2-13-3-7-15(8-4-13)17(20)19-12-11-14-5-9-16(10-6-14)23(18,21)22/h3-10H,2,11-12H2,1H3,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2964 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -4.60052	SlogP: 2.19304	Reactive groups: 0

Topological Properties
Globularity: 0.0261697	Sterimol/B1: 2.29325	Sterimol/B2: 3.51393	Sterimol/B3: 4.33857
Sterimol/B4: 4.48207	Sterimol/L: 20.4821

Surface and Volume Properties
Accessible surface: 607.111	Positive charged surface: 329.086	Negative charged surface: 278.025	Volume: 312.125
Hydrophobic surface: 435.542	Hydrophilic surface: 171.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01714047
ENAMINE-ZINC06938070