MMsINC Database Search


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MMsINC code: MMs03664976

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C(Oc1c2c([nH]c1)cccc2)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O4S/c1-12-7-9-14(10-8-12)25(22,23)20-13(2)18(21)24-17-11-19-16-6-4-3-5-15(16)17/h3-11,13,19-20H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8432 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.45439	SlogP: 2.74872	Reactive groups: 0

Topological Properties
Globularity: 0.0340168	Sterimol/B1: 2.79445	Sterimol/B2: 2.92467	Sterimol/B3: 4.80324
Sterimol/B4: 7.19571	Sterimol/L: 18.4056

Surface and Volume Properties
Accessible surface: 603.916	Positive charged surface: 322.813	Negative charged surface: 275.843	Volume: 322
Hydrophobic surface: 435.714	Hydrophilic surface: 168.202

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.