MMsINC Database Search


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MMsINC code: MMs01451402

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(Cc1c2c(oc1C(=O)NCCc1ncccc1)cccc2)C

InChI:

InChI=1/C18H18N2O2S/c1-23-12-15-14-7-2-3-8-16(14)22-17(15)18(21)20-11-9-13-6-4-5-10-19-13/h2-8,10H,9,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9113 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.81885	SlogP: 3.92967	Reactive groups: 0

Topological Properties
Globularity: 0.0321578	Sterimol/B1: 2.07649	Sterimol/B2: 2.60995	Sterimol/B3: 4.28672
Sterimol/B4: 9.86495	Sterimol/L: 18.1353

Surface and Volume Properties
Accessible surface: 599.085	Positive charged surface: 381.936	Negative charged surface: 212.888	Volume: 315.75
Hydrophobic surface: 511.685	Hydrophilic surface: 87.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.