MMsINC Database Search


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MMsINC code: MMs00729668

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)N(Cc1onc(n1)-c1ccccc1)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O2S/c1-15(2)24(20(25)14-27-18-11-9-16(3)10-12-18)13-19-22-21(23-26-19)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.303 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -7.16795	SlogP: 4.84072	Reactive groups: 0

Topological Properties
Globularity: 0.0919203	Sterimol/B1: 2.64914	Sterimol/B2: 3.51225	Sterimol/B3: 5.85592
Sterimol/B4: 7.02181	Sterimol/L: 19.654

Surface and Volume Properties
Accessible surface: 669.239	Positive charged surface: 369.978	Negative charged surface: 299.262	Volume: 371.5
Hydrophobic surface: 528.751	Hydrophilic surface: 140.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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.