MMsINC Database Search


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MMsINC code: MMs02067980

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S

SMILES:

S1(=O)(=O)N(CCC(=O)Nc2cc(NC(=O)C)ccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H17N3O5S/c1-12(22)19-13-5-4-6-14(11-13)20-17(23)9-10-21-18(24)15-7-2-3-8-16(15)27(21,25)26/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6507 kcal/mol

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -3.91427	SlogP: 1.8183	Reactive groups: 0

Topological Properties
Globularity: 0.0320633	Sterimol/B1: 2.2761	Sterimol/B2: 3.31043	Sterimol/B3: 4.95324
Sterimol/B4: 6.40113	Sterimol/L: 21.1643

Surface and Volume Properties
Accessible surface: 636.883	Positive charged surface: 344.906	Negative charged surface: 291.977	Volume: 330.125
Hydrophobic surface: 444.767	Hydrophilic surface: 192.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.