MMsINC Database Search


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MMsINC code: MMs01393878

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S=C1NC(Cc2c3c([nH]c2)cccc3)C(=O)N1Cc1ccc(OC)cc1

InChI:

InChI=1/C20H19N3O2S/c1-25-15-8-6-13(7-9-15)12-23-19(24)18(22-20(23)26)10-14-11-21-17-5-3-2-4-16(14)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0677 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -5.207	SlogP: 3.27087	Reactive groups: 0

Topological Properties
Globularity: 0.0674698	Sterimol/B1: 2.69547	Sterimol/B2: 3.07286	Sterimol/B3: 4.60659
Sterimol/B4: 8.19879	Sterimol/L: 17.3809

Surface and Volume Properties
Accessible surface: 614.887	Positive charged surface: 367.598	Negative charged surface: 242.964	Volume: 345.375
Hydrophobic surface: 447.729	Hydrophilic surface: 167.158

Pharmacophoric Properties
Hydrogen bond donors: 2	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.