MMsINC Database Search


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MMsINC code: MMs02295702

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

s1c2c(cc1C1(NC(=O)C=C(C)C)CCCCC1)cccc2

InChI:

InChI=1/C19H23NOS/c1-14(2)12-18(21)20-19(10-6-3-7-11-19)17-13-15-8-4-5-9-16(15)22-17/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.125 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -5.81253	SlogP: 5.4546	Reactive groups: 0

Topological Properties
Globularity: 0.176306	Sterimol/B1: 2.12927	Sterimol/B2: 3.58542	Sterimol/B3: 5.0297
Sterimol/B4: 8.91137	Sterimol/L: 13.6596

Surface and Volume Properties
Accessible surface: 560.016	Positive charged surface: 354.53	Negative charged surface: 201.446	Volume: 319.25
Hydrophobic surface: 546.611	Hydrophilic surface: 13.405

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.