MMsINC Database Search


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MMsINC code: MMs01167063

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCc1c2c(ccnc2)c(cc1)-c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C24H22N2O2S/c1-17-3-7-19(8-4-17)22-12-9-20(24-16-25-14-13-23(22)24)15-26-29(27,28)21-10-5-18(2)6-11-21/h3-14,16,26H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7849 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -6.98472	SlogP: 5.26354	Reactive groups: 0

Topological Properties
Globularity: 0.0495362	Sterimol/B1: 3.71907	Sterimol/B2: 5.01842	Sterimol/B3: 5.03227
Sterimol/B4: 5.30747	Sterimol/L: 20.4693

Surface and Volume Properties
Accessible surface: 679.546	Positive charged surface: 381.152	Negative charged surface: 285.729	Volume: 385.625
Hydrophobic surface: 581.173	Hydrophilic surface: 98.373

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.