MMsINC Database Search


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MMsINC code: MMs01003670

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1cc2CCN(c2cc1)C(=O)C1CCC1

InChI:

InChI=1/C21H22N2O4S/c1-14(24)16-6-3-7-18(12-16)22-28(26,27)19-8-9-20-17(13-19)10-11-23(20)21(25)15-4-2-5-15/h3,6-9,12-13,15,22H,2,4-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8376 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.46304	SlogP: 3.37917	Reactive groups: 0

Topological Properties
Globularity: 0.132872	Sterimol/B1: 2.19793	Sterimol/B2: 3.64151	Sterimol/B3: 5.1365
Sterimol/B4: 10.0304	Sterimol/L: 15.4492

Surface and Volume Properties
Accessible surface: 637.828	Positive charged surface: 264.755	Negative charged surface: 217.524	Volume: 365
Hydrophobic surface: 497.303	Hydrophilic surface: 140.525

Pharmacophoric Properties
Hydrogen bond donors: 1	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.