MMsINC Database Search


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MMsINC code: MMs01055327

Type: Neutral
Formula: C₁₇H₂₃N₃O₃S₂

SMILES:

s1ccc(C)c1CCNC(=O)c1[nH]cc(S(=O)(=O)N2CCCCC2)c1

InChI:

InChI=1/C17H23N3O3S2/c1-13-6-10-24-16(13)5-7-18-17(21)15-11-14(12-19-15)25(22,23)20-8-3-2-4-9-20/h6,10-12,19H,2-5,7-9H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8016 kcal/mol

Physical Properties
Molecular Weight: 381.521 g/mol	logS: -2.59137	SlogP: 2.53169	Reactive groups: 0

Topological Properties
Globularity: 0.0413675	Sterimol/B1: 3.23471	Sterimol/B2: 3.40925	Sterimol/B3: 4.64805
Sterimol/B4: 5.33094	Sterimol/L: 19.9314

Surface and Volume Properties
Accessible surface: 640.099	Positive charged surface: 380.025	Negative charged surface: 260.075	Volume: 346.25
Hydrophobic surface: 491.256	Hydrophilic surface: 148.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.