MMsINC Database Search


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MMsINC code: MMs01157081

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CCCC)c1ccc(cc1)C

InChI:

InChI=1/C19H23NOS/c1-3-4-5-18(21)20-12-10-17-16(11-13-22-17)19(20)15-8-6-14(2)7-9-15/h6-9,11,13,19H,3-5,10,12H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3948 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -4.89695	SlogP: 4.81629	Reactive groups: 0

Topological Properties
Globularity: 0.121608	Sterimol/B1: 3.33078	Sterimol/B2: 4.34054	Sterimol/B3: 5.55994
Sterimol/B4: 7.14522	Sterimol/L: 14.8514

Surface and Volume Properties
Accessible surface: 570.13	Positive charged surface: 378.05	Negative charged surface: 192.08	Volume: 319.75
Hydrophobic surface: 537.596	Hydrophilic surface: 32.534

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.