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MMsINC code: MMs01449122

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C18H21N3O4S/c19-26(24,25)16-8-6-14(7-9-16)10-11-20-18(23)13-21-17(22)12-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,20,23)(H,21,22)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8474 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -3.82103	SlogP: 0.35154	Reactive groups: 0

Topological Properties
Globularity: 0.0247505	Sterimol/B1: 2.94524	Sterimol/B2: 3.62384	Sterimol/B3: 3.64399
Sterimol/B4: 4.1302	Sterimol/L: 23.3657

Surface and Volume Properties
Accessible surface: 672.725	Positive charged surface: 398.056	Negative charged surface: 274.669	Volume: 341.75
Hydrophobic surface: 442.215	Hydrophilic surface: 230.51

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01449123
ENAMINE-ZINC03448817