MMsINC Database Search


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MMsINC code: MMs03792817

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CC=1C(=O)N(C)C(=O)NC=1N(Cc1ccccc1)C

InChI:

InChI=1/C21H23N3O4S/c1-23(14-16-7-5-4-6-8-16)19-18(20(25)24(2)21(26)22-19)13-15-9-11-17(12-10-15)29(3,27)28/h4-12H,13-14H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.031 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -4.30726	SlogP: 2.42417	Reactive groups: 0

Topological Properties
Globularity: 0.130203	Sterimol/B1: 2.14625	Sterimol/B2: 3.64307	Sterimol/B3: 4.86909
Sterimol/B4: 10.086	Sterimol/L: 16.4547

Surface and Volume Properties
Accessible surface: 638.369	Positive charged surface: 383.799	Negative charged surface: 254.57	Volume: 371.5
Hydrophobic surface: 493.889	Hydrophilic surface: 144.48

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.