MMsINC Database Search


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MMsINC code: MMs02913509

Type: Ionized
Formula: C₁₉H₁₆N₃O₄S-

SMILES:

S=C1NC(=O)C(=Cc2cc(n(c2C)-c2ccc(cc2C)C(=O)[O-])C)C(=O)N1

InChI:

InChI=1/C19H17N3O4S/c1-9-6-12(18(25)26)4-5-15(9)22-10(2)7-13(11(22)3)8-14-16(23)20-19(27)21-17(14)24/h4-8H,1-3H3,(H,25,26)(H2,20,21,23,24,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.737 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -5.24257	SlogP: 0.68036	Reactive groups: 0

Topological Properties
Globularity: 0.0917919	Sterimol/B1: 2.38587	Sterimol/B2: 2.86047	Sterimol/B3: 5.33604
Sterimol/B4: 7.09845	Sterimol/L: 18.1775

Surface and Volume Properties
Accessible surface: 600.566	Positive charged surface: 293.037	Negative charged surface: 307.53	Volume: 343.625
Hydrophobic surface: 304.391	Hydrophilic surface: 296.175

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02913508
PUBCHEM-ZINC02736178