MMsINC Database Search


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MMsINC code: MMs01855385

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCCc1ccccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H21N3OS/c1-15-8-10-18(11-9-15)25-22-19(16(2)24-25)14-20(27-22)21(26)23-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8701 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.71945	SlogP: 4.67631	Reactive groups: 0

Topological Properties
Globularity: 0.0291461	Sterimol/B1: 2.33561	Sterimol/B2: 3.59079	Sterimol/B3: 3.65936
Sterimol/B4: 10.4453	Sterimol/L: 19.9633

Surface and Volume Properties
Accessible surface: 682.551	Positive charged surface: 372.706	Negative charged surface: 303.586	Volume: 366.5
Hydrophobic surface: 623.886	Hydrophilic surface: 58.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.