MMsINC Database Search


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MMsINC code: MMs02201922

Type: Neutral
Formula: C₁₇H₁₅N₃S

SMILES:

S=C/1N(NC(=C)\C\1=C/Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H15N3S/c1-13-16(12-18-14-8-4-2-5-9-14)17(21)20(19-13)15-10-6-3-7-11-15/h2-12,18-19H,1H2/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.468 kcal/mol

Physical Properties
Molecular Weight: 293.394 g/mol	logS: -4.99681	SlogP: 3.8483	Reactive groups: 1

Topological Properties
Globularity: 0.0247246	Sterimol/B1: 2.34281	Sterimol/B2: 2.80396	Sterimol/B3: 3.45099
Sterimol/B4: 7.96178	Sterimol/L: 16.8699

Surface and Volume Properties
Accessible surface: 536.952	Positive charged surface: 268.5	Negative charged surface: 268.452	Volume: 289
Hydrophobic surface: 425.339	Hydrophilic surface: 111.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.