MMsINC Database Search


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MMsINC code: MMs01027125

Type: Neutral
Formula: C₂₄H₂₆N₂OS

SMILES:

S(c1c2c([nH]c1C(=O)NCCC=1CCCCC=1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C24H26N2OS/c1-17-11-13-19(14-12-17)28-23-20-9-5-6-10-21(20)26-22(23)24(27)25-16-15-18-7-3-2-4-8-18/h5-7,9-14,26H,2-4,8,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5338 kcal/mol

Physical Properties
Molecular Weight: 390.551 g/mol	logS: -7.26036	SlogP: 6.24782	Reactive groups: 0

Topological Properties
Globularity: 0.0728663	Sterimol/B1: 2.42233	Sterimol/B2: 2.44278	Sterimol/B3: 5.78119
Sterimol/B4: 11.0399	Sterimol/L: 17.6772

Surface and Volume Properties
Accessible surface: 702.537	Positive charged surface: 438.091	Negative charged surface: 261.586	Volume: 394.25
Hydrophobic surface: 638.295	Hydrophilic surface: 64.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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.