MMsINC Database Search


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MMsINC code: MMs01136645

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1ccccc1C)C(C)C)(=O)(=O)CC

InChI:

InChI=1/C20H25NO4S/c1-5-26(23,24)25-18-12-10-17(11-13-18)14-21(15(2)3)20(22)19-9-7-6-8-16(19)4/h6-13,15H,5,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.837 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -4.92194	SlogP: 4.04072	Reactive groups: 1

Topological Properties
Globularity: 0.153587	Sterimol/B1: 3.54456	Sterimol/B2: 5.09481	Sterimol/B3: 5.37625
Sterimol/B4: 6.68647	Sterimol/L: 14.7556

Surface and Volume Properties
Accessible surface: 599.744	Positive charged surface: 353.626	Negative charged surface: 246.118	Volume: 357.375
Hydrophobic surface: 445.591	Hydrophilic surface: 154.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.