MMsINC Database Search


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MMsINC code: MMs01688403

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H23N3O3S/c25-21(22-11-10-17-15-23-20-9-2-1-8-19(17)20)16-6-5-7-18(14-16)28(26,27)24-12-3-4-13-24/h1-2,5-9,14-15,23H,3-4,10-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6793 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -4.11622	SlogP: 2.92487	Reactive groups: 0

Topological Properties
Globularity: 0.0488702	Sterimol/B1: 2.43424	Sterimol/B2: 2.90169	Sterimol/B3: 5.39851
Sterimol/B4: 7.30218	Sterimol/L: 19.181

Surface and Volume Properties
Accessible surface: 677.673	Positive charged surface: 411.578	Negative charged surface: 261.376	Volume: 370.875
Hydrophobic surface: 527.377	Hydrophilic surface: 150.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.