MMsINC Database Search


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MMsINC code: MMs02945495

Type: Neutral
Formula: C₁₅H₁₃N₅O₃S₃

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CSc2ncccn2)cc1

InChI:

InChI=1/C15H13N5O3S3/c21-13(10-25-14-16-6-1-7-17-14)19-11-2-4-12(5-3-11)26(22,23)20-15-18-8-9-24-15/h1-9H,10H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8303 kcal/mol

Physical Properties
Molecular Weight: 407.499 g/mol	logS: -5.04052	SlogP: 2.4647	Reactive groups: 0

Topological Properties
Globularity: 0.0256366	Sterimol/B1: 3.14381	Sterimol/B2: 3.8626	Sterimol/B3: 4.25843
Sterimol/B4: 5.94825	Sterimol/L: 19.4229

Surface and Volume Properties
Accessible surface: 623.968	Positive charged surface: 363.054	Negative charged surface: 260.914	Volume: 327.25
Hydrophobic surface: 400.2	Hydrophilic surface: 223.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.