MMsINC Database Search


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MMsINC code: MMs00654723

Type: Neutral
Formula: C₁₇H₁₄N₂OS

SMILES:

s1cc(C(=O)Nc2ncccc2)c(-c2ccccc2)c1C

InChI:

InChI=1/C17H14N2OS/c1-12-16(13-7-3-2-4-8-13)14(11-21-12)17(20)19-15-9-5-6-10-18-15/h2-11H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2589 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -4.80151	SlogP: 4.37082	Reactive groups: 0

Topological Properties
Globularity: 0.0508811	Sterimol/B1: 3.18421	Sterimol/B2: 3.57435	Sterimol/B3: 3.97882
Sterimol/B4: 7.43129	Sterimol/L: 14.1671

Surface and Volume Properties
Accessible surface: 525.856	Positive charged surface: 294.282	Negative charged surface: 231.573	Volume: 280.875
Hydrophobic surface: 486.909	Hydrophilic surface: 38.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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.