MMsINC Database Search


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MMsINC code: MMs00065023

Type: Neutral
Formula: C₉H₁₃N₃O₃S

SMILES:

S(=O)(=O)(NCC(=O)NN)c1ccc(cc1)C

InChI:

InChI=1/C9H13N3O3S/c1-7-2-4-8(5-3-7)16(14,15)11-6-9(13)12-10/h2-5,11H,6,10H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2143 kcal/mol

Physical Properties
Molecular Weight: 243.287 g/mol	logS: -1.95527	SlogP: -0.73678	Reactive groups: 0

Topological Properties
Globularity: 0.0872308	Sterimol/B1: 2.50712	Sterimol/B2: 2.81706	Sterimol/B3: 4.39311
Sterimol/B4: 6.57842	Sterimol/L: 14.2091

Surface and Volume Properties
Accessible surface: 448.952	Positive charged surface: 254.243	Negative charged surface: 194.709	Volume: 210.125
Hydrophobic surface: 228.557	Hydrophilic surface: 220.395

Pharmacophoric Properties
Hydrogen bond donors: 3	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.