MMsINC Database Search


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MMsINC code: MMs00912847

Type: Neutral
Formula: C₂₅H₃₀N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCCCCC1)Cc1ccc(cc1)C

InChI:

InChI=1/C25H30N2O2S/c1-18-9-11-19(12-10-18)16-27-22-15-20(13-14-23(22)30-17-24(27)28)25(29)26-21-7-5-3-2-4-6-8-21/h9-15,21H,2-8,16-17H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.471 kcal/mol

Physical Properties
Molecular Weight: 422.593 g/mol	logS: -7.54075	SlogP: 5.74302	Reactive groups: 0

Topological Properties
Globularity: 0.0874761	Sterimol/B1: 2.31236	Sterimol/B2: 3.49469	Sterimol/B3: 5.07532
Sterimol/B4: 10.2281	Sterimol/L: 16.6989

Surface and Volume Properties
Accessible surface: 701.244	Positive charged surface: 441.347	Negative charged surface: 259.897	Volume: 414.125
Hydrophobic surface: 591.486	Hydrophilic surface: 109.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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.