MMsINC Database Search


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MMsINC code: MMs03143737

Type: Neutral
Formula: C₁₆H₁₇N₃OS₂

SMILES:

S(=O)(Cc1nccc(SCC)c1C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H17N3OS2/c1-3-21-15-8-9-17-14(11(15)2)10-22(20)16-18-12-6-4-5-7-13(12)19-16/h4-9H,3,10H2,1-2H3,(H,18,19)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7167 kcal/mol

Physical Properties
Molecular Weight: 331.464 g/mol	logS: -4.86825	SlogP: 3.95252	Reactive groups: 0

Topological Properties
Globularity: 0.0162679	Sterimol/B1: 3.07255	Sterimol/B2: 3.07846	Sterimol/B3: 3.09778
Sterimol/B4: 6.26034	Sterimol/L: 19.4189

Surface and Volume Properties
Accessible surface: 584.405	Positive charged surface: 364.194	Negative charged surface: 220.211	Volume: 304.75
Hydrophobic surface: 440.752	Hydrophilic surface: 143.653

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.