MMsINC Database Search


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MMsINC code: MMs01356595

Type: Neutral
Formula: C₁₃H₁₃N₅O₃S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NC(=O)C)cc1

InChI:

InChI=1/C13H13N5O3S2/c1-9(19)16-13(22)17-10-3-5-11(6-4-10)23(20,21)18-12-14-7-2-8-15-12/h2-8H,1H3,(H,14,15,18)(H2,16,17,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9054 kcal/mol

Physical Properties
Molecular Weight: 351.411 g/mol	logS: -4.22426	SlogP: 1.1103	Reactive groups: 0

Topological Properties
Globularity: 0.0391901	Sterimol/B1: 2.92335	Sterimol/B2: 4.04696	Sterimol/B3: 4.0743
Sterimol/B4: 6.07484	Sterimol/L: 17.4544

Surface and Volume Properties
Accessible surface: 547.509	Positive charged surface: 319.462	Negative charged surface: 228.047	Volume: 288.5
Hydrophobic surface: 311.444	Hydrophilic surface: 236.065

Pharmacophoric Properties
Hydrogen bond donors: 3	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.