MMsINC Database Search


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MMsINC code: MMs02714370

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1ccc(cc1)Cc1ccncc1)N(C)C

InChI:

InChI=1/C15H17N3S/c1-18(2)15(19)17-14-5-3-12(4-6-14)11-13-7-9-16-10-8-13/h3-10H,11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5903 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -3.63402	SlogP: 2.93077	Reactive groups: 0

Topological Properties
Globularity: 0.0710022	Sterimol/B1: 3.15299	Sterimol/B2: 3.71416	Sterimol/B3: 3.90563
Sterimol/B4: 4.75395	Sterimol/L: 15.5953

Surface and Volume Properties
Accessible surface: 517.006	Positive charged surface: 376.304	Negative charged surface: 140.702	Volume: 271.75
Hydrophobic surface: 440.174	Hydrophilic surface: 76.832

Pharmacophoric Properties
Hydrogen bond donors: 1	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.