MMsINC Database Search


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MMsINC code: MMs00214021

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1ccc(N)cc1

InChI:

InChI=1/C15H17N3OS/c16-12-3-5-13(6-4-12)17-7-9-18(10-8-17)15(19)14-2-1-11-20-14/h1-6,11H,7-10,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.879 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -2.82316	SlogP: 2.2927	Reactive groups: 0

Topological Properties
Globularity: 0.0604204	Sterimol/B1: 2.24588	Sterimol/B2: 3.2892	Sterimol/B3: 4.6076
Sterimol/B4: 5.40693	Sterimol/L: 16.0949

Surface and Volume Properties
Accessible surface: 510.527	Positive charged surface: 312.882	Negative charged surface: 197.645	Volume: 271.625
Hydrophobic surface: 402.448	Hydrophilic surface: 108.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.