MMsINC Database Search


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MMsINC code: MMs01570729

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C

InChI:

InChI=1/C19H18N4O3S/c1-11-7-9-13(10-8-11)23-17(25)14-5-3-4-6-15(14)21-19(23)27-12(2)16(24)22-18(20)26/h3-10,12H,1-2H3,(H3,20,22,24,26)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0216 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -6.26538	SlogP: 2.95952	Reactive groups: 0

Topological Properties
Globularity: 0.0804852	Sterimol/B1: 2.32748	Sterimol/B2: 3.6498	Sterimol/B3: 3.85342
Sterimol/B4: 12.0935	Sterimol/L: 15.1765

Surface and Volume Properties
Accessible surface: 632.546	Positive charged surface: 374.462	Negative charged surface: 258.084	Volume: 345.25
Hydrophobic surface: 409.173	Hydrophilic surface: 223.373

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