MMsINC Database Search


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MMsINC code: MMs01458988

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

S(CC(=O)NC1CC1)C1=Nc2c(cccc2)C(=O)N1c1cc(cc(c1)C)C

InChI:

InChI=1/C21H21N3O2S/c1-13-9-14(2)11-16(10-13)24-20(26)17-5-3-4-6-18(17)23-21(24)27-12-19(25)22-15-7-8-15/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6196 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -6.62995	SlogP: 3.96314	Reactive groups: 0

Topological Properties
Globularity: 0.124203	Sterimol/B1: 2.2413	Sterimol/B2: 2.55608	Sterimol/B3: 7.24458
Sterimol/B4: 11.3697	Sterimol/L: 14.8627

Surface and Volume Properties
Accessible surface: 676.396	Positive charged surface: 418.841	Negative charged surface: 257.555	Volume: 364
Hydrophobic surface: 526.813	Hydrophilic surface: 149.583

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.