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ENAMINE-ZINC06602094

MMsINC code: MMs01683220

Type: Ionized
Formula: C₁₈H₂₀N₃O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)C(NC(=O)COc1ccccc1)C

InChI:

InChI=1/C18H21N3O5S/c1-13(21-17(22)12-26-15-5-3-2-4-6-15)18(23)20-11-14-7-9-16(10-8-14)27(19,24)25/h2-10,13H,11-12H2,1H3,(H4,19,20,21,22,23,24,25)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8163 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.44 g/mol	logS: -4.12651	SlogP: 1.1245	Reactive groups: 0

Topological Properties
Globularity: 0.0425519	Sterimol/B1: 2.16885	Sterimol/B2: 3.12747	Sterimol/B3: 5.55623
Sterimol/B4: 5.95943	Sterimol/L: 22.876

Surface and Volume Properties
Accessible surface: 685.445	Positive charged surface: 359.837	Negative charged surface: 325.609	Volume: 351.375
Hydrophobic surface: 464.251	Hydrophilic surface: 221.194

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01683219
ENAMINE-ZINC06602094