MMsINC Database Search


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MMsINC code: MMs01100933

Type: Neutral
Formula: C₁₉H₁₆N₂OS₃

SMILES:

S1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(c2cc(ccc2)C)C1=S

InChI:

InChI=1/C19H16N2OS3/c1-3-20-14-9-4-5-10-15(14)24-18(20)16-17(22)21(19(23)25-16)13-8-6-7-12(2)11-13/h4-11H,3H2,1-2H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.68 kcal/mol

Physical Properties
Molecular Weight: 384.548 g/mol	logS: -7.51283	SlogP: 5.16102	Reactive groups: 0

Topological Properties
Globularity: 0.106743	Sterimol/B1: 2.25412	Sterimol/B2: 5.04639	Sterimol/B3: 5.50105
Sterimol/B4: 6.041	Sterimol/L: 16.716

Surface and Volume Properties
Accessible surface: 597.869	Positive charged surface: 288.983	Negative charged surface: 308.886	Volume: 343.5
Hydrophobic surface: 411.549	Hydrophilic surface: 186.32

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.