MMsINC Database Search


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MMsINC code: MMs02075135

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C(C)C)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C21H24N2O3S/c1-15(2)23(14-16-6-4-3-5-7-16)27(25,26)19-12-17-8-9-20(24)22-11-10-18(13-19)21(17)22/h3-7,12-13,15H,8-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9101 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.06652	SlogP: 3.38754	Reactive groups: 0

Topological Properties
Globularity: 0.0729575	Sterimol/B1: 2.73607	Sterimol/B2: 3.82176	Sterimol/B3: 4.06536
Sterimol/B4: 6.91566	Sterimol/L: 17.1144

Surface and Volume Properties
Accessible surface: 601.256	Positive charged surface: 378.01	Negative charged surface: 223.246	Volume: 361.375
Hydrophobic surface: 477.366	Hydrophilic surface: 123.89

Pharmacophoric Properties
Hydrogen bond donors: 0	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.