MMsINC Database Search


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MMsINC code: MMs01508510

Type: Neutral
Formula: C₂₃H₁₉NO₄S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(Oc1cc2c(cc1)cccc2)=O)C

InChI:

InChI=1/C23H19NO4S/c1-29-13-12-20(24-21(25)18-8-4-5-9-19(18)22(24)26)23(27)28-17-11-10-15-6-2-3-7-16(15)14-17/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8738 kcal/mol

Physical Properties
Molecular Weight: 405.474 g/mol	logS: -7.14676	SlogP: 4.1631	Reactive groups: 0

Topological Properties
Globularity: 0.0974553	Sterimol/B1: 2.37627	Sterimol/B2: 3.78528	Sterimol/B3: 4.6099
Sterimol/B4: 10.3097	Sterimol/L: 17.2226

Surface and Volume Properties
Accessible surface: 675.394	Positive charged surface: 344.378	Negative charged surface: 320.635	Volume: 373.5
Hydrophobic surface: 556.637	Hydrophilic surface: 118.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.