MMsINC Database Search


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MMsINC code: MMs01403650

Type: Neutral
Formula: C₂₅H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C25H26N2O3S/c1-4-17-27(21-12-6-5-7-13-21)31(29,30)22-14-10-11-20(18-22)25(28)26-24-16-9-8-15-23(24)19(2)3/h4-16,18-19H,1,17H2,2-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.944 kcal/mol

Physical Properties
Molecular Weight: 434.56 g/mol	logS: -6.77943	SlogP: 5.4436	Reactive groups: 0

Topological Properties
Globularity: 0.0806671	Sterimol/B1: 2.70747	Sterimol/B2: 4.15537	Sterimol/B3: 4.29497
Sterimol/B4: 7.56726	Sterimol/L: 18.1194

Surface and Volume Properties
Accessible surface: 732.349	Positive charged surface: 403.355	Negative charged surface: 328.994	Volume: 422.125
Hydrophobic surface: 567.393	Hydrophilic surface: 164.956

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.