MMsINC Database Search


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MMsINC code: MMs02029752

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S₂

SMILES:

S1C=C(n2cc(nc12)-c1cc(NS(=O)(=O)c2cccnc2)ccc1)C

InChI:

InChI=1/C17H14N4O2S2/c1-12-11-24-17-19-16(10-21(12)17)13-4-2-5-14(8-13)20-25(22,23)15-6-3-7-18-9-15/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2098 kcal/mol

Physical Properties
Molecular Weight: 370.457 g/mol	logS: -4.20374	SlogP: 3.6699	Reactive groups: 0

Topological Properties
Globularity: 0.0990189	Sterimol/B1: 3.2305	Sterimol/B2: 4.84369	Sterimol/B3: 4.98008
Sterimol/B4: 5.21925	Sterimol/L: 15.634

Surface and Volume Properties
Accessible surface: 584.752	Positive charged surface: 298.496	Negative charged surface: 286.255	Volume: 319.375
Hydrophobic surface: 446.987	Hydrophilic surface: 137.765

Pharmacophoric Properties
Hydrogen bond donors: 1	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.