MMsINC Database Search


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MMsINC code: MMs02180013

Type: Neutral
Formula: C₂₅H₂₁NO₃S

SMILES:

S(C(CC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H21NO3S/c1-26-20-15-9-8-14-19(20)24(28)23(25(26)29)21(27)16-22(17-10-4-2-5-11-17)30-18-12-6-3-7-13-18/h2-15,22,28H,16H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.818 kcal/mol

Physical Properties
Molecular Weight: 415.513 g/mol	logS: -6.58978	SlogP: 5.5204	Reactive groups: 1

Topological Properties
Globularity: 0.0449197	Sterimol/B1: 3.25116	Sterimol/B2: 3.44322	Sterimol/B3: 3.8961
Sterimol/B4: 7.74833	Sterimol/L: 18.3902

Surface and Volume Properties
Accessible surface: 654.217	Positive charged surface: 393.222	Negative charged surface: 260.995	Volume: 391.75
Hydrophobic surface: 567.413	Hydrophilic surface: 86.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.