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MMsINC code: MMs01696478

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H21N3O4S/c1-13(22)15-4-6-16(7-5-15)21-18(23)12-20-11-10-14-2-8-17(9-3-14)26(19,24)25/h2-9,20H,10-12H2,1H3,(H,21,23)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5798 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -3.72216	SlogP: 1.30737	Reactive groups: 0

Topological Properties
Globularity: 0.0192645	Sterimol/B1: 3.14885	Sterimol/B2: 3.77094	Sterimol/B3: 4.01665
Sterimol/B4: 4.06708	Sterimol/L: 23.412

Surface and Volume Properties
Accessible surface: 667.029	Positive charged surface: 389.997	Negative charged surface: 277.032	Volume: 341.375
Hydrophobic surface: 429.762	Hydrophilic surface: 237.267

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01696479
ENAMINE-ZINC06786156