MMsINC Database Search


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MMsINC code: MMs00448442

Type: Neutral
Formula: C₁₇H₂₀N₂S

SMILES:

S=C(NCCc1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H20N2S/c1-19(2)16-10-8-15(9-11-16)17(20)18-13-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5828 kcal/mol

Physical Properties
Molecular Weight: 284.427 g/mol	logS: -4.52275	SlogP: 3.26037	Reactive groups: 0

Topological Properties
Globularity: 0.0301731	Sterimol/B1: 3.29292	Sterimol/B2: 3.50619	Sterimol/B3: 4.22286
Sterimol/B4: 4.56757	Sterimol/L: 18.6321

Surface and Volume Properties
Accessible surface: 562.988	Positive charged surface: 361.219	Negative charged surface: 201.769	Volume: 297.25
Hydrophobic surface: 491.699	Hydrophilic surface: 71.289

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.