MMsINC Database Search


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MMsINC code: MMs01574940

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(C(C(=O)Nc1cc(ccc1)C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H21NOS/c1-12-6-5-7-16(10-12)19-18(20)15(4)21-17-9-8-13(2)14(3)11-17/h5-11,15H,1-4H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1353 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -6.15168	SlogP: 4.73116	Reactive groups: 0

Topological Properties
Globularity: 0.073309	Sterimol/B1: 3.33492	Sterimol/B2: 3.41501	Sterimol/B3: 3.56937
Sterimol/B4: 7.65473	Sterimol/L: 15.7012

Surface and Volume Properties
Accessible surface: 568.76	Positive charged surface: 330.828	Negative charged surface: 237.932	Volume: 306.375
Hydrophobic surface: 486.022	Hydrophilic surface: 82.738

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.