MMsINC Database Search


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MMsINC code: MMs00172116

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCc1ccncc1)c1ccccc1

InChI:

InChI=1/C21H21N3O3S/c25-21(23-15-18-11-13-22-14-12-18)17-24(16-19-7-3-1-4-8-19)28(26,27)20-9-5-2-6-10-20/h1-14H,15-17H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9311 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -3.74867	SlogP: 3.1217	Reactive groups: 0

Topological Properties
Globularity: 0.106012	Sterimol/B1: 2.39375	Sterimol/B2: 2.43256	Sterimol/B3: 6.0272
Sterimol/B4: 8.12316	Sterimol/L: 16.6031

Surface and Volume Properties
Accessible surface: 638.373	Positive charged surface: 385.689	Negative charged surface: 252.684	Volume: 368.25
Hydrophobic surface: 521.182	Hydrophilic surface: 117.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.