MMsINC Database Search


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MMsINC code: MMs01758556

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S1\C(=C\c2ccc(N(C)C)cc2)\C(=O)N=C1Nc1ccc(OCC)cc1

InChI:

InChI=1/C20H21N3O2S/c1-4-25-17-11-7-15(8-12-17)21-20-22-19(24)18(26-20)13-14-5-9-16(10-6-14)23(2)3/h5-13H,4H2,1-3H3,(H,21,22,24)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.426 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.31429	SlogP: 4.2337	Reactive groups: 0

Topological Properties
Globularity: 0.0123441	Sterimol/B1: 2.99732	Sterimol/B2: 3.02666	Sterimol/B3: 4.29347
Sterimol/B4: 5.20264	Sterimol/L: 22.4702

Surface and Volume Properties
Accessible surface: 656.815	Positive charged surface: 430.735	Negative charged surface: 226.079	Volume: 352.5
Hydrophobic surface: 513.931	Hydrophilic surface: 142.884

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.