MMsINC Database Search


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MMsINC code: MMs02695579

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S₂

SMILES:

s1ccnc1NC(=S)NC(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C14H13N3O2S2/c1-19-11-5-2-10(3-6-11)4-7-12(18)16-13(20)17-14-15-8-9-21-14/h2-9H,1H3,(H2,15,16,17,18,20)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.151 kcal/mol

Physical Properties
Molecular Weight: 319.409 g/mol	logS: -4.84593	SlogP: 2.6781	Reactive groups: 0

Topological Properties
Globularity: 0.00205611	Sterimol/B1: 1.969	Sterimol/B2: 2.3641	Sterimol/B3: 2.4834
Sterimol/B4: 5.93524	Sterimol/L: 19.8375

Surface and Volume Properties
Accessible surface: 551.768	Positive charged surface: 322.051	Negative charged surface: 229.717	Volume: 280.125
Hydrophobic surface: 396.139	Hydrophilic surface: 155.629

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