MMsINC Database Search


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MMsINC code: MMs00608481

Type: Neutral
Formula: C₁₈H₁₇N₃S

SMILES:

S(c1c(n[nH]c1C)C)c1ccccc1\N=C\c1ccccc1

InChI:

InChI=1/C18H17N3S/c1-13-18(14(2)21-20-13)22-17-11-7-6-10-16(17)19-12-15-8-4-3-5-9-15/h3-12H,1-2H3,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0831 kcal/mol

Physical Properties
Molecular Weight: 307.421 g/mol	logS: -5.2177	SlogP: 4.92834	Reactive groups: 0

Topological Properties
Globularity: 0.149227	Sterimol/B1: 2.06007	Sterimol/B2: 2.71016	Sterimol/B3: 7.26809
Sterimol/B4: 7.58206	Sterimol/L: 15.5703

Surface and Volume Properties
Accessible surface: 568.708	Positive charged surface: 334.488	Negative charged surface: 234.22	Volume: 306
Hydrophobic surface: 495.021	Hydrophilic surface: 73.687

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00608482
CHEMBRIDGE-ZINC00332150