MMsINC Database Search


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MMsINC code: MMs01430256

Type: Ionized
Formula: C₁₉H₁₇N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C19H18N2O3S/c1-13(14-8-10-18(11-9-14)25(20,23)24)21-19(22)17-7-6-15-4-2-3-5-16(15)12-17/h2-13H,1H3,(H3,20,21,22,23,24)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8867 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -5.755	SlogP: 3.3979	Reactive groups: 0

Topological Properties
Globularity: 0.0827189	Sterimol/B1: 2.22541	Sterimol/B2: 2.46929	Sterimol/B3: 5.18258
Sterimol/B4: 8.47643	Sterimol/L: 17.7386

Surface and Volume Properties
Accessible surface: 608.202	Positive charged surface: 287.202	Negative charged surface: 309.98	Volume: 323.875
Hydrophobic surface: 449.608	Hydrophilic surface: 158.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01430255
ENAMINE-ZINC03418167