MMsINC Database Search


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MMsINC code: MMs02974737

Type: Neutral
Formula: C₂₆H₂₅NO₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc(OCC)cc2)cc1

InChI:

InChI=1/C26H25NO3S/c1-2-30-25-15-13-24-18-26(16-14-23(24)17-25)31(28,29)27(19-21-9-5-3-6-10-21)20-22-11-7-4-8-12-22/h3-18H,2,19-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3641 kcal/mol

Physical Properties
Molecular Weight: 431.556 g/mol	logS: -7.08971	SlogP: 6.1624	Reactive groups: 0

Topological Properties
Globularity: 0.0646079	Sterimol/B1: 3.07458	Sterimol/B2: 4.21103	Sterimol/B3: 5.26572
Sterimol/B4: 6.3557	Sterimol/L: 20.4815

Surface and Volume Properties
Accessible surface: 673.764	Positive charged surface: 380.966	Negative charged surface: 286.065	Volume: 414.625
Hydrophobic surface: 586.452	Hydrophilic surface: 87.312

Pharmacophoric Properties
Hydrogen bond donors: 0	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.