MMsINC Database Search


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MMsINC code: MMs01982967

Type: Ionized
Formula: C₁₈H₁₇N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1oc2c(cc(cc2)C)c1C

InChI:

InChI=1/C18H18N2O4S/c1-11-3-8-16-15(9-11)12(2)17(24-16)18(21)20-10-13-4-6-14(7-5-13)25(19,22)23/h3-9H,10H2,1-2H3,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2802 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -5.78255	SlogP: 3.21764	Reactive groups: 0

Topological Properties
Globularity: 0.0379364	Sterimol/B1: 3.04065	Sterimol/B2: 3.57803	Sterimol/B3: 3.73034
Sterimol/B4: 7.02021	Sterimol/L: 18.8247

Surface and Volume Properties
Accessible surface: 617.231	Positive charged surface: 323.086	Negative charged surface: 288.66	Volume: 323.625
Hydrophobic surface: 460.183	Hydrophilic surface: 157.048

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

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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Parent related molecule:

MMs01982966
IFLAB-ZINC01020411