MMsINC Database Search


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MMsINC code: MMs01286783

Type: Neutral
Formula: C₁₆H₁₄N₄O₃S₃

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cccnc2SC)cc1

InChI:

InChI=1/C16H14N4O3S3/c1-24-15-13(3-2-8-17-15)14(21)19-11-4-6-12(7-5-11)26(22,23)20-16-18-9-10-25-16/h2-10H,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0569 kcal/mol

Physical Properties
Molecular Weight: 406.511 g/mol	logS: -4.5626	SlogP: 3.3131	Reactive groups: 0

Topological Properties
Globularity: 0.0321194	Sterimol/B1: 3.02937	Sterimol/B2: 3.14747	Sterimol/B3: 4.11997
Sterimol/B4: 7.42286	Sterimol/L: 17.0968

Surface and Volume Properties
Accessible surface: 610.787	Positive charged surface: 342.702	Negative charged surface: 268.086	Volume: 334.375
Hydrophobic surface: 425.916	Hydrophilic surface: 184.871

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.