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ENAMINE-ZINC03399655

MMsINC code: MMs01419261

Type: Ionized
Formula: C₁₈H₂₀N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)C(NC(=O)c1ccccc1)C)C

InChI:

InChI=1/C18H21N3O4S/c1-12(14-8-10-16(11-9-14)26(19,24)25)20-17(22)13(2)21-18(23)15-6-4-3-5-7-15/h3-13H,1-2H3,(H4,19,20,21,22,23,24,25)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6908 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.441 g/mol	logS: -4.3769	SlogP: 1.7494	Reactive groups: 0

Topological Properties
Globularity: 0.061772	Sterimol/B1: 2.24263	Sterimol/B2: 2.84607	Sterimol/B3: 4.54123
Sterimol/B4: 7.56156	Sterimol/L: 19.9609

Surface and Volume Properties
Accessible surface: 646.445	Positive charged surface: 325.754	Negative charged surface: 320.69	Volume: 343.625
Hydrophobic surface: 437.625	Hydrophilic surface: 208.82

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

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:

MMs01419260
ENAMINE-ZINC03399655