MMsINC Database Search


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MMsINC code: MMs02082378

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)C(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C20H23N3O4S/c1-15-4-6-16(7-5-15)14-21-19(24)20(25)22-17-8-10-18(11-9-17)23-12-2-3-13-28(23,26)27/h4-11H,2-3,12-14H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2297 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -4.4673	SlogP: 2.44632	Reactive groups: 0

Topological Properties
Globularity: 0.0314384	Sterimol/B1: 2.45047	Sterimol/B2: 3.59204	Sterimol/B3: 4.01189
Sterimol/B4: 7.27479	Sterimol/L: 21.1604

Surface and Volume Properties
Accessible surface: 675.684	Positive charged surface: 407.375	Negative charged surface: 268.309	Volume: 365.5
Hydrophobic surface: 516.703	Hydrophilic surface: 158.981

Pharmacophoric Properties
Hydrogen bond donors: 2	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.