MMsINC Database Search


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MMsINC code: MMs03627504

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(CC(NC(=O)C)C(=O)N(Cc1ccccc1)CCO)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O3S/c1-16-8-10-19(11-9-16)27-15-20(22-17(2)25)21(26)23(12-13-24)14-18-6-4-3-5-7-18/h3-11,20,24H,12-15H2,1-2H3,(H,22,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.641 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.69207	SlogP: 2.87932	Reactive groups: 0

Topological Properties
Globularity: 0.269603	Sterimol/B1: 4.30167	Sterimol/B2: 5.2791	Sterimol/B3: 5.34466
Sterimol/B4: 8.73513	Sterimol/L: 14.6825

Surface and Volume Properties
Accessible surface: 678.482	Positive charged surface: 418.441	Negative charged surface: 260.041	Volume: 382.75
Hydrophobic surface: 550.186	Hydrophilic surface: 128.296

Pharmacophoric Properties
Hydrogen bond donors: 2	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.