MMsINC Database Search


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MMsINC code: MMs00862849

Type: Neutral
Formula: C₂₅H₂₅NO₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCOc1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C25H25NO2S/c1-25(2,3)18-10-12-19(13-11-18)28-15-14-26-17-21(20-7-4-5-8-22(20)26)24(27)23-9-6-16-29-23/h4-13,16-17H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.528 kcal/mol

Physical Properties
Molecular Weight: 403.546 g/mol	logS: -7.31257	SlogP: 6.5767	Reactive groups: 0

Topological Properties
Globularity: 0.0733325	Sterimol/B1: 3.89426	Sterimol/B2: 4.82406	Sterimol/B3: 6.15473
Sterimol/B4: 7.30478	Sterimol/L: 18.364

Surface and Volume Properties
Accessible surface: 709.45	Positive charged surface: 384.817	Negative charged surface: 319.242	Volume: 398.5
Hydrophobic surface: 605.894	Hydrophilic surface: 103.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.