MMsINC Database Search


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MMsINC code: MMs02554275

Type: Ionized
Formula: C₁₅H₁₃N₂O₄S-

SMILES:

S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N=C1N1CCOCC1

InChI:

InChI=1/C15H14N2O4S/c18-13-12(9-10-1-3-11(4-2-10)14(19)20)22-15(16-13)17-5-7-21-8-6-17/h1-4,9H,5-8H2,(H,19,20)/p-1/b12-9+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8677 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.60077	SlogP: 0.3526	Reactive groups: 0

Topological Properties
Globularity: 0.0334084	Sterimol/B1: 2.55198	Sterimol/B2: 3.0213	Sterimol/B3: 4.14763
Sterimol/B4: 4.44295	Sterimol/L: 17.567

Surface and Volume Properties
Accessible surface: 537.807	Positive charged surface: 316.017	Negative charged surface: 221.79	Volume: 278.375
Hydrophobic surface: 326.882	Hydrophilic surface: 210.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02554274
OTAVA-ZINC00126315