MMsINC Database Search


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MMsINC code: MMs03611598

Type: Neutral
Formula: C₂₅H₂₄N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(cc1)CNC(=O)c1cc(OCCCC)ccc1)cccc2

InChI:

InChI=1/C25H24N2O2S/c1-2-3-15-29-21-8-6-7-20(16-21)24(28)26-17-18-11-13-19(14-12-18)25-27-22-9-4-5-10-23(22)30-25/h4-14,16H,2-3,15,17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6424 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -7.76426	SlogP: 6.3386	Reactive groups: 0

Topological Properties
Globularity: 0.0227179	Sterimol/B1: 3.33256	Sterimol/B2: 3.88135	Sterimol/B3: 3.99234
Sterimol/B4: 5.49649	Sterimol/L: 25.9658

Surface and Volume Properties
Accessible surface: 758.513	Positive charged surface: 451.56	Negative charged surface: 306.953	Volume: 407.75
Hydrophobic surface: 657.078	Hydrophilic surface: 101.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.