MMsINC Database Search


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MMsINC code: MMs02295687

Type: Neutral
Formula: C₁₉H₂₅NOS

SMILES:

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

InChI:

InChI=1/C19H25NOS/c1-2-3-11-18(21)20-19(12-7-4-8-13-19)17-14-15-9-5-6-10-16(15)22-17/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0557 kcal/mol

Physical Properties
Molecular Weight: 315.481 g/mol	logS: -5.89507	SlogP: 5.6786	Reactive groups: 0

Topological Properties
Globularity: 0.139434	Sterimol/B1: 3.03626	Sterimol/B2: 4.09436	Sterimol/B3: 4.68422
Sterimol/B4: 8.95457	Sterimol/L: 14.1299

Surface and Volume Properties
Accessible surface: 588.275	Positive charged surface: 393.333	Negative charged surface: 189.22	Volume: 323.375
Hydrophobic surface: 546.772	Hydrophilic surface: 41.503

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.