MMsINC Database Search


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MMsINC code: MMs02589961

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S1\C(=C/c2nc3c(n2C)cccc3)\C(=O)N(c2ccc(cc2)CC)C1=O

InChI:

InChI=1/C20H17N3O2S/c1-3-13-8-10-14(11-9-13)23-19(24)17(26-20(23)25)12-18-21-15-6-4-5-7-16(15)22(18)2/h4-12H,3H2,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8712 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.9432	SlogP: 4.73577	Reactive groups: 0

Topological Properties
Globularity: 0.0301751	Sterimol/B1: 2.9745	Sterimol/B2: 3.81045	Sterimol/B3: 4.9316
Sterimol/B4: 7.21932	Sterimol/L: 17.1425

Surface and Volume Properties
Accessible surface: 611.302	Positive charged surface: 350.105	Negative charged surface: 261.198	Volume: 336.625
Hydrophobic surface: 473.02	Hydrophilic surface: 138.282

Pharmacophoric Properties
Hydrogen bond donors: 0	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.