MMsINC Database Search


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MMsINC code: MMs01621556

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)NCCc1ccccc1)C

InChI:

InChI=1/C21H22N2O3S/c1-27-14-12-18(19(24)22-13-11-15-7-3-2-4-8-15)23-20(25)16-9-5-6-10-17(16)21(23)26/h2-10,18H,11-14H2,1H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6921 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.13032	SlogP: 2.76317	Reactive groups: 0

Topological Properties
Globularity: 0.0713134	Sterimol/B1: 2.3746	Sterimol/B2: 3.60503	Sterimol/B3: 4.62964
Sterimol/B4: 10.2439	Sterimol/L: 18.113

Surface and Volume Properties
Accessible surface: 677.19	Positive charged surface: 376.76	Negative charged surface: 300.43	Volume: 365.125
Hydrophobic surface: 546.167	Hydrophilic surface: 131.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.