MMsINC Database Search


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MMsINC code: MMs01696923

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C21H21N3O4S/c1-15-7-10-18(11-8-15)24(2)29(26,27)19-6-4-5-16(13-19)21(25)23-17-9-12-20(28-3)22-14-17/h4-14H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.816 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.66971	SlogP: 3.47602	Reactive groups: 0

Topological Properties
Globularity: 0.0442641	Sterimol/B1: 1.969	Sterimol/B2: 3.32709	Sterimol/B3: 4.34181
Sterimol/B4: 11.011	Sterimol/L: 18.1847

Surface and Volume Properties
Accessible surface: 682.214	Positive charged surface: 443.696	Negative charged surface: 238.518	Volume: 376
Hydrophobic surface: 572.391	Hydrophilic surface: 109.823

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.