MMsINC Database Search


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MMsINC code: MMs02111023

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S1(=O)(=O)CCN(CC1)C(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C15H18N2O4S/c18-15(19)14(17-5-7-22(20,21)8-6-17)9-11-10-16-13-4-2-1-3-12(11)13/h1-4,10,14,16H,5-9H2,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4669 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -1.86355	SlogP: 0.89397	Reactive groups: 0

Topological Properties
Globularity: 0.0966749	Sterimol/B1: 2.43456	Sterimol/B2: 2.57699	Sterimol/B3: 4.3333
Sterimol/B4: 6.02158	Sterimol/L: 15.6099

Surface and Volume Properties
Accessible surface: 509.022	Positive charged surface: 302.099	Negative charged surface: 203.931	Volume: 281.375
Hydrophobic surface: 335.128	Hydrophilic surface: 173.894

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.