MMsINC Database Search


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MMsINC code: MMs00126965

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(Cc1ccccc1)C(C(=O)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C18H21NOS/c1-13-9-10-17(11-14(13)2)19-18(20)15(3)21-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6244 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.6218	SlogP: 4.83024	Reactive groups: 0

Topological Properties
Globularity: 0.0336563	Sterimol/B1: 2.53387	Sterimol/B2: 3.28226	Sterimol/B3: 3.92807
Sterimol/B4: 6.41473	Sterimol/L: 18.2061

Surface and Volume Properties
Accessible surface: 588.49	Positive charged surface: 343.422	Negative charged surface: 245.067	Volume: 308.25
Hydrophobic surface: 505.358	Hydrophilic surface: 83.132

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.