MMsINC Database Search


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MMsINC code: MMs00316201

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1cc(O)ccc1)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C20H21N3O3S/c1-2-3-11-23-19(26)16-9-4-5-10-17(16)22-20(23)27-13-18(25)21-14-7-6-8-15(24)12-14/h4-10,12,24H,2-3,11,13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3917 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.81198	SlogP: 4.0075	Reactive groups: 0

Topological Properties
Globularity: 0.0260481	Sterimol/B1: 2.16422	Sterimol/B2: 2.53232	Sterimol/B3: 4.21177
Sterimol/B4: 11.9092	Sterimol/L: 17.4489

Surface and Volume Properties
Accessible surface: 670.521	Positive charged surface: 419.25	Negative charged surface: 251.271	Volume: 357.75
Hydrophobic surface: 491.578	Hydrophilic surface: 178.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.