MMsINC Database Search


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MMsINC code: MMs00127092

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(Cc1ccccc1)C(C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C18H21NOS/c1-14(17-11-7-4-8-12-17)19-18(20)15(2)21-13-16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3,(H,19,20)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2117 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.94521	SlogP: 4.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0670456	Sterimol/B1: 2.30672	Sterimol/B2: 2.31221	Sterimol/B3: 5.41291
Sterimol/B4: 6.36752	Sterimol/L: 18.205

Surface and Volume Properties
Accessible surface: 592.523	Positive charged surface: 336.251	Negative charged surface: 256.272	Volume: 310.25
Hydrophobic surface: 492.512	Hydrophilic surface: 100.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.