MMsINC Database Search


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MMsINC code: MMs02592157

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)CNc1ccc(cc1)CC

InChI:

InChI=1/C24H26N2O3S/c1-4-17-8-12-19(13-9-17)25-14-21(27)26-23-22(24(28)29-5-2)20(15-30-23)18-10-6-16(3)7-11-18/h6-13,15,25H,4-5,14H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.377 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -7.74116	SlogP: 5.51319	Reactive groups: 0

Topological Properties
Globularity: 0.0201866	Sterimol/B1: 2.24203	Sterimol/B2: 4.27372	Sterimol/B3: 5.34238
Sterimol/B4: 6.28161	Sterimol/L: 23.131

Surface and Volume Properties
Accessible surface: 747.811	Positive charged surface: 447.917	Negative charged surface: 299.895	Volume: 414.375
Hydrophobic surface: 615.19	Hydrophilic surface: 132.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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.