MMsINC Database Search


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MMsINC code: MMs03067957

Type: Neutral
Formula: C₂₀H₂₅NO₂S

SMILES:

s1c(ccc1C)C(N1CCCC1C(O)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H25NO2S/c1-13(2)15-7-9-16(10-8-15)19(18-11-6-14(3)24-18)21-12-4-5-17(21)20(22)23/h6-11,13,17,19H,4-5,12H2,1-3H3,(H,22,23)/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0479 kcal/mol

Physical Properties
Molecular Weight: 343.491 g/mol	logS: -5.19687	SlogP: 4.91382	Reactive groups: 0

Topological Properties
Globularity: 0.125786	Sterimol/B1: 2.2894	Sterimol/B2: 2.51344	Sterimol/B3: 5.40435
Sterimol/B4: 10.3369	Sterimol/L: 14.9053

Surface and Volume Properties
Accessible surface: 597.608	Positive charged surface: 401.843	Negative charged surface: 195.765	Volume: 342.375
Hydrophobic surface: 494.205	Hydrophilic surface: 103.403

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.