MMsINC Database Search


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MMsINC code: MMs01238380

Type: Neutral
Formula: C₂₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccccc1-c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C27H24N2O3S/c1-33(31,32)29(24-12-6-3-7-13-24)20-21-16-18-23(19-17-21)27(30)28-26-15-9-8-14-25(26)22-10-4-2-5-11-22/h2-19H,20H2,1H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.297 kcal/mol

Physical Properties
Molecular Weight: 456.566 g/mol	logS: -7.46271	SlogP: 5.8385	Reactive groups: 0

Topological Properties
Globularity: 0.107692	Sterimol/B1: 2.88152	Sterimol/B2: 4.2731	Sterimol/B3: 4.9739
Sterimol/B4: 8.6304	Sterimol/L: 17.1431

Surface and Volume Properties
Accessible surface: 719.8	Positive charged surface: 370.331	Negative charged surface: 345.021	Volume: 433.5
Hydrophobic surface: 623.224	Hydrophilic surface: 96.576

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: 0

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Ions/Tautomers related molecules: no related molecules available.