MMsINC Database Search


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MMsINC code: MMs02010228

Type: Neutral
Formula: C₂₅H₃₀N₂OS

SMILES:

S(CC(=O)N1CCC(CC1)C)c1c2c(n(c1)Cc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C25H30N2OS/c1-18-10-12-26(13-11-18)25(28)17-29-24-16-27(23-7-5-4-6-22(23)24)15-21-14-19(2)8-9-20(21)3/h4-9,14,16,18H,10-13,15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7455 kcal/mol

Physical Properties
Molecular Weight: 406.594 g/mol	logS: -6.64188	SlogP: 5.92344	Reactive groups: 0

Topological Properties
Globularity: 0.0530276	Sterimol/B1: 3.11995	Sterimol/B2: 3.52409	Sterimol/B3: 4.62411
Sterimol/B4: 8.65119	Sterimol/L: 19.1023

Surface and Volume Properties
Accessible surface: 704.351	Positive charged surface: 445.842	Negative charged surface: 252.894	Volume: 417.875
Hydrophobic surface: 603.536	Hydrophilic surface: 100.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.