MMsINC Database Search


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MMsINC code: MMs02146825

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(NCc1ccccc1)NCc1ncccc1

InChI:

InChI=1/C14H15N3S/c18-14(16-10-12-6-2-1-3-7-12)17-11-13-8-4-5-9-15-13/h1-9H,10-11H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3303 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.25155	SlogP: 2.7787	Reactive groups: 1

Topological Properties
Globularity: 0.0824349	Sterimol/B1: 2.23772	Sterimol/B2: 3.5615	Sterimol/B3: 3.92294
Sterimol/B4: 6.65395	Sterimol/L: 15.9338

Surface and Volume Properties
Accessible surface: 519.618	Positive charged surface: 308.72	Negative charged surface: 210.898	Volume: 254.75
Hydrophobic surface: 404.428	Hydrophilic surface: 115.19

Pharmacophoric Properties
Hydrogen bond donors: 2	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.