MMsINC Database Search


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MMsINC code: MMs02032946

Type: Neutral
Formula: C₁₇H₁₅N₃S

SMILES:

S(Cc1ncccc1)c1nnc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H15N3S/c1-13-5-7-14(8-6-13)16-9-10-17(20-19-16)21-12-15-4-2-3-11-18-15/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9694 kcal/mol

Physical Properties
Molecular Weight: 293.394 g/mol	logS: -4.984	SlogP: 4.40572	Reactive groups: 0

Topological Properties
Globularity: 0.023634	Sterimol/B1: 3.19807	Sterimol/B2: 3.49031	Sterimol/B3: 3.79247
Sterimol/B4: 5.36633	Sterimol/L: 19.502

Surface and Volume Properties
Accessible surface: 559.922	Positive charged surface: 307.279	Negative charged surface: 247.333	Volume: 286.625
Hydrophobic surface: 472.753	Hydrophilic surface: 87.169

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.