MMsINC Database Search


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MMsINC code: MMs03781095

Type: Neutral
Formula: C₁₈H₁₇NOS

SMILES:

S1CCN2C1(c1c(cccc1)C2=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H17NOS/c1-12-7-8-14(11-13(12)2)18-16-6-4-3-5-15(16)17(20)19(18)9-10-21-18/h3-8,11H,9-10H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8831 kcal/mol

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

Topological Properties
Globularity: 0.238726	Sterimol/B1: 2.93018	Sterimol/B2: 4.76219	Sterimol/B3: 5.62038
Sterimol/B4: 5.71257	Sterimol/L: 12.5695

Surface and Volume Properties
Accessible surface: 515.29	Positive charged surface: 302.439	Negative charged surface: 212.852	Volume: 288.125
Hydrophobic surface: 445.817	Hydrophilic surface: 69.473

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.