MMsINC Database Search


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MMsINC code: MMs01065335

Type: Neutral
Formula: C₂₁H₂₁N₃OS

SMILES:

S(C)c1nc(-c2ccccc2)c(cn1)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C21H21N3OS/c1-26-21-23-15-18(19(24-21)17-12-6-3-7-13-17)20(25)22-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13,15H,8,11,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5007 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -6.48333	SlogP: 4.22807	Reactive groups: 0

Topological Properties
Globularity: 0.0474241	Sterimol/B1: 2.33334	Sterimol/B2: 3.47259	Sterimol/B3: 3.87586
Sterimol/B4: 11.5997	Sterimol/L: 17.636

Surface and Volume Properties
Accessible surface: 669.71	Positive charged surface: 404.858	Negative charged surface: 262.795	Volume: 359.5
Hydrophobic surface: 575.483	Hydrophilic surface: 94.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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.