MMsINC Database Search


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MMsINC code: MMs01366284

Type: Neutral
Formula: C₁₅H₁₅N₃S₂

SMILES:

s1cccc1-c1nnc(SCC)n1Cc1ccccc1

InChI:

InChI=1/C15H15N3S2/c1-2-19-15-17-16-14(13-9-6-10-20-13)18(15)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5462 kcal/mol

Physical Properties
Molecular Weight: 301.438 g/mol	logS: -5.90385	SlogP: 4.4333	Reactive groups: 0

Topological Properties
Globularity: 0.0870589	Sterimol/B1: 3.02731	Sterimol/B2: 3.30217	Sterimol/B3: 3.76019
Sterimol/B4: 7.40464	Sterimol/L: 14.769

Surface and Volume Properties
Accessible surface: 522.405	Positive charged surface: 284.477	Negative charged surface: 237.927	Volume: 283.25
Hydrophobic surface: 428.694	Hydrophilic surface: 93.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.