MMsINC Database Search


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MMsINC code: MMs00185679

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C21H21N3O3S/c1-17-7-9-19(10-8-17)24(28(26,27)20-5-3-2-4-6-20)16-21(25)23-15-18-11-13-22-14-12-18/h2-14H,15-16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3214 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.27855	SlogP: 3.16812	Reactive groups: 0

Topological Properties
Globularity: 0.0860696	Sterimol/B1: 2.22797	Sterimol/B2: 3.27484	Sterimol/B3: 4.6939
Sterimol/B4: 11.4199	Sterimol/L: 16.7598

Surface and Volume Properties
Accessible surface: 673.791	Positive charged surface: 418.521	Negative charged surface: 255.27	Volume: 367.375
Hydrophobic surface: 568.657	Hydrophilic surface: 105.134

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.