MMsINC Database Search


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MMsINC code: MMs02153698

Type: Neutral
Formula: C₂₁H₁₈N₄S

SMILES:

S(Cc1ccccc1)c1nnc(n1CC=C)-c1cc2c(nccc2)cc1

InChI:

InChI=1/C21H18N4S/c1-2-13-25-20(18-10-11-19-17(14-18)9-6-12-22-19)23-24-21(25)26-15-16-7-4-3-5-8-16/h2-12,14H,1,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1817 kcal/mol

Physical Properties
Molecular Weight: 358.469 g/mol	logS: -7.03886	SlogP: 5.5044	Reactive groups: 0

Topological Properties
Globularity: 0.0308409	Sterimol/B1: 2.23119	Sterimol/B2: 3.30351	Sterimol/B3: 3.86363
Sterimol/B4: 8.01185	Sterimol/L: 20.1036

Surface and Volume Properties
Accessible surface: 631.443	Positive charged surface: 359.083	Negative charged surface: 266.395	Volume: 349.375
Hydrophobic surface: 499.41	Hydrophilic surface: 132.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.