MMsINC Database Search


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MMsINC code: MMs01807308

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(=O)(=O)(NC(=O)CC(C(C)C)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H25NO4S/c1-14(2)19(16-7-9-17(25-4)10-8-16)13-20(22)21-26(23,24)18-11-5-15(3)6-12-18/h5-12,14,19H,13H2,1-4H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0578 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -5.59131	SlogP: 3.63842	Reactive groups: 0

Topological Properties
Globularity: 0.157669	Sterimol/B1: 2.44689	Sterimol/B2: 5.37894	Sterimol/B3: 6.46774
Sterimol/B4: 6.98628	Sterimol/L: 16.469

Surface and Volume Properties
Accessible surface: 638.992	Positive charged surface: 408.072	Negative charged surface: 230.92	Volume: 359.125
Hydrophobic surface: 503.406	Hydrophilic surface: 135.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.