MMsINC Database Search


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MMsINC code: MMs01134881

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(C)C)C(=O)Cc1ccccc1)(=O)(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0534 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -4.50949	SlogP: 3.66117	Reactive groups: 1

Topological Properties
Globularity: 0.0637339	Sterimol/B1: 3.15156	Sterimol/B2: 4.19595	Sterimol/B3: 4.78276
Sterimol/B4: 6.89879	Sterimol/L: 17.6167

Surface and Volume Properties
Accessible surface: 632.611	Positive charged surface: 372.838	Negative charged surface: 259.773	Volume: 360
Hydrophobic surface: 482.765	Hydrophilic surface: 149.846

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.