MMsINC Database Search


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MMsINC code: MMs03725182

Type: Neutral
Formula: C₁₈H₁₇NOS

SMILES:

S1CCN2C1(c1c(cccc1)C2=O)c1cc(ccc1)CC

InChI:

InChI=1/C18H17NOS/c1-2-13-6-5-7-14(12-13)18-16-9-4-3-8-15(16)17(20)19(18)10-11-21-18/h3-9,12H,2,10-11H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8268 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -5.50114	SlogP: 3.96417	Reactive groups: 0

Topological Properties
Globularity: 0.219089	Sterimol/B1: 3.46156	Sterimol/B2: 4.81322	Sterimol/B3: 5.6737
Sterimol/B4: 5.76916	Sterimol/L: 13.3388

Surface and Volume Properties
Accessible surface: 514.964	Positive charged surface: 310.581	Negative charged surface: 204.383	Volume: 289.375
Hydrophobic surface: 423.742	Hydrophilic surface: 91.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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.