MMsINC Database Search


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MMsINC code: MMs00906274

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S1c2c(NC(=O)C1CC(=O)NCCCOC)cccc2

InChI:

InChI=1/C14H18N2O3S/c1-19-8-4-7-15-13(17)9-12-14(18)16-10-5-2-3-6-11(10)20-12/h2-3,5-6,12H,4,7-9H2,1H3,(H,15,17)(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7539 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -3.15611	SlogP: 1.6422	Reactive groups: 0

Topological Properties
Globularity: 0.0487616	Sterimol/B1: 2.83545	Sterimol/B2: 4.35822	Sterimol/B3: 4.3625
Sterimol/B4: 6.11802	Sterimol/L: 16.5653

Surface and Volume Properties
Accessible surface: 544.794	Positive charged surface: 373.398	Negative charged surface: 171.396	Volume: 273.25
Hydrophobic surface: 398.676	Hydrophilic surface: 146.118

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