MMsINC Database Search


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MMsINC code: MMs03741155

Type: Neutral
Formula: C₁₃H₁₅N₅O₂S₂

SMILES:

S1C(=NNC1=S)NC(=O)NC(Cc1ccccc1)C(=O)NC

InChI:

InChI=1/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4241 kcal/mol

Physical Properties
Molecular Weight: 337.428 g/mol	logS: -4.08316	SlogP: 0.53517	Reactive groups: 0

Topological Properties
Globularity: 0.125506	Sterimol/B1: 1.969	Sterimol/B2: 3.60659	Sterimol/B3: 4.43836
Sterimol/B4: 11.0119	Sterimol/L: 14.2936

Surface and Volume Properties
Accessible surface: 576.394	Positive charged surface: 313.514	Negative charged surface: 262.879	Volume: 293.625
Hydrophobic surface: 294.643	Hydrophilic surface: 281.751

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.