MMsINC Database Search


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MMsINC code: MMs03122246

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

S(CC(=O)N1CCCC1c1onc(n1)-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C21H21N3O2S/c1-15-9-11-16(12-10-15)20-22-21(26-23-20)18-8-5-13-24(18)19(25)14-27-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.546 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -7.06591	SlogP: 4.59632	Reactive groups: 0

Topological Properties
Globularity: 0.0312801	Sterimol/B1: 3.14157	Sterimol/B2: 3.82303	Sterimol/B3: 3.88869
Sterimol/B4: 8.55593	Sterimol/L: 20.1919

Surface and Volume Properties
Accessible surface: 672.805	Positive charged surface: 388.808	Negative charged surface: 283.997	Volume: 362
Hydrophobic surface: 577.284	Hydrophilic surface: 95.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.