MMsINC Database Search


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MMsINC code: MMs03038534

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c([nH]c(-c3cc(ccc3C)C)c2C=O)cc1

InChI:

InChI=1/C21H22N2O3S/c1-14-5-6-15(2)17(11-14)21-19(13-24)18-12-16(7-8-20(18)22-21)27(25,26)23-9-3-4-10-23/h5-8,11-13,22H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6428 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.48985	SlogP: 4.04874	Reactive groups: 1

Topological Properties
Globularity: 0.0969344	Sterimol/B1: 2.20578	Sterimol/B2: 4.36987	Sterimol/B3: 4.91809
Sterimol/B4: 7.57549	Sterimol/L: 17.3818

Surface and Volume Properties
Accessible surface: 632.255	Positive charged surface: 380.012	Negative charged surface: 246.969	Volume: 359.625
Hydrophobic surface: 506.659	Hydrophilic surface: 125.596

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.