MMsINC Database Search


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MMsINC code: MMs01468878

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)Nc1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O3S/c24-21(15-16-22-27(25,26)20-9-5-2-6-10-20)23-19-13-11-18(12-14-19)17-7-3-1-4-8-17/h1-14,22H,15-16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2439 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.52759	SlogP: 3.6607	Reactive groups: 0

Topological Properties
Globularity: 0.0449321	Sterimol/B1: 3.64084	Sterimol/B2: 3.82945	Sterimol/B3: 4.40432
Sterimol/B4: 5.93986	Sterimol/L: 19.9028

Surface and Volume Properties
Accessible surface: 654.361	Positive charged surface: 338.705	Negative charged surface: 305.398	Volume: 357.25
Hydrophobic surface: 530.121	Hydrophilic surface: 124.24

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.