MMsINC Database Search


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MMsINC code: MMs01708865

Type: Ionized
Formula: C₁₇H₁₈N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)c1cc(NC(=O)C)ccc1)C

InChI:

InChI=1/C17H19N3O4S/c1-11(13-6-8-16(9-7-13)25(18,23)24)19-17(22)14-4-3-5-15(10-14)20-12(2)21/h3-11H,1-2H3,(H4,18,19,20,21,22,23,24)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.024 kcal/mol

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -4.08657	SlogP: 2.2031	Reactive groups: 0

Topological Properties
Globularity: 0.0880929	Sterimol/B1: 2.1369	Sterimol/B2: 2.33434	Sterimol/B3: 6.3389
Sterimol/B4: 6.96693	Sterimol/L: 19.3245

Surface and Volume Properties
Accessible surface: 620.553	Positive charged surface: 311.676	Negative charged surface: 308.877	Volume: 325.625
Hydrophobic surface: 408.591	Hydrophilic surface: 211.962

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01708864
ENAMINE-ZINC06880480