MMsINC Database Search


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MMsINC code: MMs00254516

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)Cc1ccncc1)c1cc(ccc1OC)CC

InChI:

InChI=1/C21H22N2O3S/c1-3-16-6-9-20(26-2)21(15-16)27(24,25)23-19-7-4-17(5-8-19)14-18-10-12-22-13-11-18/h4-13,15,23H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4199 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -4.94448	SlogP: 4.04414	Reactive groups: 0

Topological Properties
Globularity: 0.134611	Sterimol/B1: 2.57279	Sterimol/B2: 2.82096	Sterimol/B3: 5.83367
Sterimol/B4: 9.44278	Sterimol/L: 15.4747

Surface and Volume Properties
Accessible surface: 629.648	Positive charged surface: 429.855	Negative charged surface: 199.794	Volume: 363.5
Hydrophobic surface: 512.526	Hydrophilic surface: 117.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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.