MMsINC Database Search


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MMsINC code: MMs01577798

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S₂

SMILES:

s1cc(nc1NC(=O)C(Sc1oc2c(n1)cccc2)C)-c1ccccc1

InChI:

InChI=1/C19H15N3O2S2/c1-12(26-19-21-14-9-5-6-10-16(14)24-19)17(23)22-18-20-15(11-25-18)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3738 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -7.82822	SlogP: 5.0706	Reactive groups: 0

Topological Properties
Globularity: 0.0156296	Sterimol/B1: 2.09583	Sterimol/B2: 4.29457	Sterimol/B3: 4.59073
Sterimol/B4: 5.09589	Sterimol/L: 21.458

Surface and Volume Properties
Accessible surface: 644.922	Positive charged surface: 325.743	Negative charged surface: 319.179	Volume: 340.25
Hydrophobic surface: 488.641	Hydrophilic surface: 156.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.