MMsINC Database Search


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MMsINC code: MMs01507858

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1c2c(nc1NC(=O)CCc1ccc(OC)cc1)c(ccc2)C

InChI:

InChI=1/C18H18N2O2S/c1-12-4-3-5-15-17(12)20-18(23-15)19-16(21)11-8-13-6-9-14(22-2)10-7-13/h3-7,9-10H,8,11H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2059 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.79596	SlogP: 4.18459	Reactive groups: 0

Topological Properties
Globularity: 0.0297021	Sterimol/B1: 1.969	Sterimol/B2: 3.57859	Sterimol/B3: 3.82295
Sterimol/B4: 6.79108	Sterimol/L: 20.3043

Surface and Volume Properties
Accessible surface: 600.564	Positive charged surface: 382.125	Negative charged surface: 218.439	Volume: 312.25
Hydrophobic surface: 517.229	Hydrophilic surface: 83.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.