MMsINC Database Search


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MMsINC code: MMs02002277

Type: Neutral
Formula: C₁₉H₁₆N₄OS₂

SMILES:

s1c2c(nc1NC(=O)CSc1nccn1-c1cc(ccc1)C)cccc2

InChI:

InChI=1/C19H16N4OS2/c1-13-5-4-6-14(11-13)23-10-9-20-19(23)25-12-17(24)22-18-21-15-7-2-3-8-16(15)26-18/h2-11H,12H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8743 kcal/mol

Physical Properties
Molecular Weight: 380.496 g/mol	logS: -7.08731	SlogP: 4.52122	Reactive groups: 0

Topological Properties
Globularity: 0.0225044	Sterimol/B1: 2.37804	Sterimol/B2: 2.95849	Sterimol/B3: 4.96575
Sterimol/B4: 8.00033	Sterimol/L: 20.198

Surface and Volume Properties
Accessible surface: 645.515	Positive charged surface: 377.486	Negative charged surface: 268.029	Volume: 345.875
Hydrophobic surface: 505.987	Hydrophilic surface: 139.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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.