MMsINC Database Search


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MMsINC code: MMs01434460

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(CCCC(=O)Nc1c(cccc1C)C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C20H21N3O2S/c1-13-7-5-8-14(2)18(13)22-17(24)11-6-12-26-20-21-16-10-4-3-9-15(16)19(25)23-20/h3-5,7-10H,6,11-12H2,1-2H3,(H,22,24)(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5388 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.64035	SlogP: 4.18644	Reactive groups: 0

Topological Properties
Globularity: 0.030922	Sterimol/B1: 2.28266	Sterimol/B2: 2.44917	Sterimol/B3: 4.73693
Sterimol/B4: 6.60327	Sterimol/L: 20.1739

Surface and Volume Properties
Accessible surface: 641.34	Positive charged surface: 386.301	Negative charged surface: 255.04	Volume: 352.25
Hydrophobic surface: 496.132	Hydrophilic surface: 145.208

Pharmacophoric Properties
Hydrogen bond donors: 2	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.