MMsINC Database Search


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MMsINC code: MMs00314953

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(Cc1ncccc1)c1nc2c(cc1C)cc1OCCOc1c2

InChI:

InChI=1/C18H16N2O2S/c1-12-8-13-9-16-17(22-7-6-21-16)10-15(13)20-18(12)23-11-14-4-2-3-5-19-14/h2-5,8-10H,6-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3068 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.37883	SlogP: 4.26812	Reactive groups: 0

Topological Properties
Globularity: 0.0364364	Sterimol/B1: 2.27457	Sterimol/B2: 3.43631	Sterimol/B3: 3.86712
Sterimol/B4: 8.50552	Sterimol/L: 18.0761

Surface and Volume Properties
Accessible surface: 572.301	Positive charged surface: 384.12	Negative charged surface: 182.589	Volume: 303.25
Hydrophobic surface: 497.053	Hydrophilic surface: 75.248

Pharmacophoric Properties
Hydrogen bond donors: 0	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.