MMsINC Database Search


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MMsINC code: MMs00005991

Type: Neutral
Formula: C₁₇H₂₀N₂S

SMILES:

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

InChI:

InChI=1/C17H20N2S/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.448 kcal/mol

Physical Properties
Molecular Weight: 284.427 g/mol	logS: -4.56579	SlogP: 3.5849	Reactive groups: 0

Topological Properties
Globularity: 0.0429886	Sterimol/B1: 2.45407	Sterimol/B2: 3.73401	Sterimol/B3: 4.118
Sterimol/B4: 6.31912	Sterimol/L: 16.6187

Surface and Volume Properties
Accessible surface: 546.485	Positive charged surface: 386.22	Negative charged surface: 160.264	Volume: 295.125
Hydrophobic surface: 485.054	Hydrophilic surface: 61.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.