MMsINC Database Search


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MMsINC code: MMs02589841

Type: Neutral
Formula: C₁₉H₁₃N₃O₃S₂

SMILES:

S1\C(=C/c2[nH]c3c(n2)cccc3)\C(=O)N(c2ccc(cc2)CC(O)=O)C1=S

InChI:

InChI=1/C19H13N3O3S2/c23-17(24)9-11-5-7-12(8-6-11)22-18(25)15(27-19(22)26)10-16-20-13-3-1-2-4-14(13)21-16/h1-8,10H,9H2,(H,20,21)(H,23,24)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0644 kcal/mol

Physical Properties
Molecular Weight: 395.463 g/mol	logS: -6.3442	SlogP: 3.59577	Reactive groups: 0

Topological Properties
Globularity: 0.022068	Sterimol/B1: 3.62087	Sterimol/B2: 3.62487	Sterimol/B3: 4.18151
Sterimol/B4: 4.94001	Sterimol/L: 21.0747

Surface and Volume Properties
Accessible surface: 635.061	Positive charged surface: 323.199	Negative charged surface: 311.863	Volume: 344.25
Hydrophobic surface: 377.497	Hydrophilic surface: 257.564

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02589842
OTAVA-ZINC05235965