MMsINC Database Search


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MMsINC code: MMs03780703

Type: Neutral
Formula: C₁₈H₁₇NOS

SMILES:

S1CCN2C1(c1c(cccc1)C2=O)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.071 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -5.45984	SlogP: 4.01864	Reactive groups: 0

Topological Properties
Globularity: 0.386697	Sterimol/B1: 2.19678	Sterimol/B2: 4.83384	Sterimol/B3: 5.0782
Sterimol/B4: 6.46604	Sterimol/L: 12.4107

Surface and Volume Properties
Accessible surface: 496.45	Positive charged surface: 287.856	Negative charged surface: 208.594	Volume: 284.5
Hydrophobic surface: 429.13	Hydrophilic surface: 67.32

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.