MMsINC Database Search


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MMsINC code: MMs00631014

Type: Neutral
Formula: C₁₇H₂₀N₂S

SMILES:

S(Cc1ccc(cc1)C)c1nc(c2CCCCc2n1)C

InChI:

InChI=1/C17H20N2S/c1-12-7-9-14(10-8-12)11-20-17-18-13(2)15-5-3-4-6-16(15)19-17/h7-10H,3-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4563 kcal/mol

Physical Properties
Molecular Weight: 284.427 g/mol	logS: -5.5549	SlogP: 4.53088	Reactive groups: 0

Topological Properties
Globularity: 0.0425544	Sterimol/B1: 3.60801	Sterimol/B2: 3.63874	Sterimol/B3: 3.92384
Sterimol/B4: 5.15289	Sterimol/L: 17.6902

Surface and Volume Properties
Accessible surface: 556.358	Positive charged surface: 359.649	Negative charged surface: 196.709	Volume: 291.625
Hydrophobic surface: 494.42	Hydrophilic surface: 61.938

Pharmacophoric Properties
Hydrogen bond donors: 0	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.