MMsINC Database Search


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MMsINC code: MMs03227093

Type: Neutral
Formula: C₁₀H₁₃N₃O₃S

SMILES:

S(=O)(=O)(\N=C(/N)\CC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C10H13N3O3S/c1-7-2-4-8(5-3-7)17(15,16)13-9(11)6-10(12)14/h2-5H,6H2,1H3,(H2,11,13)(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6976 kcal/mol

Physical Properties
Molecular Weight: 255.298 g/mol	logS: -2.64522	SlogP: -0.08368	Reactive groups: 0

Topological Properties
Globularity: 0.0883653	Sterimol/B1: 3.61801	Sterimol/B2: 3.61804	Sterimol/B3: 4.01291
Sterimol/B4: 5.11475	Sterimol/L: 13.4224

Surface and Volume Properties
Accessible surface: 464.13	Positive charged surface: 276.723	Negative charged surface: 187.407	Volume: 219.625
Hydrophobic surface: 253.932	Hydrophilic surface: 210.198

Pharmacophoric Properties
Hydrogen bond donors: 2	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.