MMsINC Database Search


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MMsINC code: MMs01233888

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S=C(Nc1ccc(OCC)cc1)Nc1ncc(cc1)C

InChI:

InChI=1/C15H17N3OS/c1-3-19-13-7-5-12(6-8-13)17-15(20)18-14-9-4-11(2)10-16-14/h4-10H,3H2,1-2H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.553 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -4.05987	SlogP: 3.59762	Reactive groups: 0

Topological Properties
Globularity: 0.0203105	Sterimol/B1: 2.68326	Sterimol/B2: 2.82935	Sterimol/B3: 3.43477
Sterimol/B4: 5.06575	Sterimol/L: 18.7646

Surface and Volume Properties
Accessible surface: 549.686	Positive charged surface: 358.393	Negative charged surface: 191.293	Volume: 277.375
Hydrophobic surface: 419.806	Hydrophilic surface: 129.88

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: no related molecules available.