MMsINC Database Search


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MMsINC code: MMs00673784

Type: Neutral
Formula: C₂₅H₃₀N₂OS

SMILES:

S=C(N1CCCC1)c1c2c(n(c1)CCOc1ccc(cc1)C(C)(C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.482 kcal/mol

Physical Properties
Molecular Weight: 406.594 g/mol	logS: -7.49751	SlogP: 6.0555	Reactive groups: 0

Topological Properties
Globularity: 0.0859866	Sterimol/B1: 3.57404	Sterimol/B2: 5.26097	Sterimol/B3: 5.85459
Sterimol/B4: 5.90584	Sterimol/L: 18.3859

Surface and Volume Properties
Accessible surface: 737.078	Positive charged surface: 469.715	Negative charged surface: 264.934	Volume: 421.125
Hydrophobic surface: 610.152	Hydrophilic surface: 126.926

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.