MMsINC Database Search


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MMsINC code: MMs01980348

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C21H20N2O3S/c1-23(2)27(25,26)17-11-8-16(9-12-17)21(24)22-19-13-10-15-7-6-14-4-3-5-18(19)20(14)15/h3-5,8-13H,6-7H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.435 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.99211	SlogP: 3.44094	Reactive groups: 0

Topological Properties
Globularity: 0.0342448	Sterimol/B1: 2.1105	Sterimol/B2: 3.96379	Sterimol/B3: 5.26988
Sterimol/B4: 5.94615	Sterimol/L: 18.7009

Surface and Volume Properties
Accessible surface: 623.881	Positive charged surface: 380.766	Negative charged surface: 232.544	Volume: 349.625
Hydrophobic surface: 535.993	Hydrophilic surface: 87.888

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.