MMsINC Database Search


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MMsINC code: MMs02154060

Type: Neutral
Formula: C₁₇H₂₀N₂S

SMILES:

S=C(Nc1ccccc1)N(C(CC)c1ccccc1)C

InChI:

InChI=1/C17H20N2S/c1-3-16(14-10-6-4-7-11-14)19(2)17(20)18-15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.301 kcal/mol

Physical Properties
Molecular Weight: 284.427 g/mol	logS: -5.07266	SlogP: 4.562	Reactive groups: 0

Topological Properties
Globularity: 0.105048	Sterimol/B1: 2.46955	Sterimol/B2: 3.32939	Sterimol/B3: 4.61225
Sterimol/B4: 8.18779	Sterimol/L: 15.5183

Surface and Volume Properties
Accessible surface: 535.534	Positive charged surface: 308.132	Negative charged surface: 227.402	Volume: 291.75
Hydrophobic surface: 469.182	Hydrophilic surface: 66.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.