MMsINC Database Search


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MMsINC code: MMs00568759

Type: Neutral
Formula: C₂₅H₃₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1cc2c3CCCCc3[nH]c2cc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C25H30N2O2S/c28-30(29,21-13-11-20(12-14-21)19-6-2-1-3-7-19)26-17-18-10-15-25-23(16-18)22-8-4-5-9-24(22)27-25/h10-16,19,26-27H,1-9,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3556 kcal/mol

Physical Properties
Molecular Weight: 422.593 g/mol	logS: -7.31745	SlogP: 5.83924	Reactive groups: 0

Topological Properties
Globularity: 0.0426413	Sterimol/B1: 2.55412	Sterimol/B2: 4.22345	Sterimol/B3: 5.44251
Sterimol/B4: 5.65706	Sterimol/L: 21.609

Surface and Volume Properties
Accessible surface: 719.014	Positive charged surface: 490.914	Negative charged surface: 222.421	Volume: 414.125
Hydrophobic surface: 605.651	Hydrophilic surface: 113.363

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.