MMsINC Database Search


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MMsINC code: MMs03038535

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c([nH]c(-c3cc(C)c(cc3)C)c2C=O)cc1

InChI:

InChI=1/C21H22N2O3S/c1-14-5-6-16(11-15(14)2)21-19(13-24)18-12-17(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)=71.5771 kcal/mol

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

Topological Properties
Globularity: 0.0813822	Sterimol/B1: 3.98034	Sterimol/B2: 4.07214	Sterimol/B3: 4.55939
Sterimol/B4: 4.93837	Sterimol/L: 18.3282

Surface and Volume Properties
Accessible surface: 636.45	Positive charged surface: 389.279	Negative charged surface: 241.274	Volume: 358.5
Hydrophobic surface: 509.101	Hydrophilic surface: 127.349

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.