MMsINC Database Search


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MMsINC code: MMs03038467

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c([nH]c(-c3ccc(cc3)C(C)(C)C)c2C=O)cc1

InChI:

InChI=1/C21H24N2O3S/c1-21(2,3)15-8-6-14(7-9-15)20-18(13-24)17-12-16(10-11-19(17)22-20)27(25,26)23(4)5/h6-13,22H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5516 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -6.00921	SlogP: 4.1952	Reactive groups: 1

Topological Properties
Globularity: 0.0399944	Sterimol/B1: 2.62816	Sterimol/B2: 3.93127	Sterimol/B3: 4.93267
Sterimol/B4: 4.9658	Sterimol/L: 19.0083

Surface and Volume Properties
Accessible surface: 642.188	Positive charged surface: 412.415	Negative charged surface: 223.874	Volume: 367.75
Hydrophobic surface: 463.953	Hydrophilic surface: 178.235

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.