MMsINC Database Search


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MMsINC code: MMs01630010

Type: Neutral
Formula: C₁₆H₁₅N₅O₂S₂

SMILES:

s1c2ncnc(Nc3cc(S(=O)(=O)NC4=NCCC4)ccc3)c2cc1

InChI:

InChI=1/C16H15N5O2S2/c22-25(23,21-14-5-2-7-17-14)12-4-1-3-11(9-12)20-15-13-6-8-24-16(13)19-10-18-15/h1,3-4,6,8-10H,2,5,7H2,(H,17,21)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.051 kcal/mol

Physical Properties
Molecular Weight: 373.461 g/mol	logS: -5.23673	SlogP: 2.9055	Reactive groups: 0

Topological Properties
Globularity: 0.101556	Sterimol/B1: 2.097	Sterimol/B2: 4.24832	Sterimol/B3: 6.1669
Sterimol/B4: 6.18762	Sterimol/L: 17.0805

Surface and Volume Properties
Accessible surface: 586.756	Positive charged surface: 335.525	Negative charged surface: 246.091	Volume: 316.875
Hydrophobic surface: 415.479	Hydrophilic surface: 171.277

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.