MMsINC Database Search


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MMsINC code: MMs00605329

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1cccc(C)c1C)Nc1ncccc1

InChI:

InChI=1/C14H15N3S/c1-10-6-5-7-12(11(10)2)16-14(18)17-13-8-3-4-9-15-13/h3-9H,1-2H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.933 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -4.1562	SlogP: 3.50734	Reactive groups: 0

Topological Properties
Globularity: 0.034715	Sterimol/B1: 2.18165	Sterimol/B2: 3.56222	Sterimol/B3: 3.6324
Sterimol/B4: 5.13423	Sterimol/L: 15.1747

Surface and Volume Properties
Accessible surface: 479.895	Positive charged surface: 293.632	Negative charged surface: 186.262	Volume: 251.875
Hydrophobic surface: 393.008	Hydrophilic surface: 86.887

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.