MMsINC Database Search


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MMsINC code: MMs03648668

Type: Neutral
Formula: C₁₇H₂₀N₂S₂

SMILES:

s1cccc1CN(C(=S)NC(C)c1ccccc1)C1CC1

InChI:

InChI=1/C17H20N2S2/c1-13(14-6-3-2-4-7-14)18-17(20)19(15-9-10-15)12-16-8-5-11-21-16/h2-8,11,13,15H,9-10,12H2,1H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4847 kcal/mol

Physical Properties
Molecular Weight: 316.493 g/mol	logS: -5.17398	SlogP: 4.7101	Reactive groups: 0

Topological Properties
Globularity: 0.107897	Sterimol/B1: 2.27631	Sterimol/B2: 3.02236	Sterimol/B3: 4.38626
Sterimol/B4: 8.62724	Sterimol/L: 13.6101

Surface and Volume Properties
Accessible surface: 542.93	Positive charged surface: 288.931	Negative charged surface: 253.999	Volume: 311.375
Hydrophobic surface: 426.766	Hydrophilic surface: 116.164

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.