MMsINC Database Search


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MMsINC code: MMs00769852

Type: Neutral
Formula: C₁₈H₁₅NO₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccccc2)\C(=O)N(C(C(OC)=O)C)C1=O

InChI:

InChI=1/C18H15NO5S/c1-11(17(21)23-2)19-16(20)15(25-18(19)22)10-13-8-9-14(24-13)12-6-4-3-5-7-12/h3-11H,1-2H3/b15-10+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8279 kcal/mol

Physical Properties
Molecular Weight: 357.386 g/mol	logS: -5.8668	SlogP: 3.5444	Reactive groups: 0

Topological Properties
Globularity: 0.0677273	Sterimol/B1: 2.26884	Sterimol/B2: 5.57509	Sterimol/B3: 5.74508
Sterimol/B4: 5.88893	Sterimol/L: 14.8363

Surface and Volume Properties
Accessible surface: 582.327	Positive charged surface: 323.354	Negative charged surface: 258.974	Volume: 315.625
Hydrophobic surface: 445.204	Hydrophilic surface: 137.123

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.