MMsINC Database Search


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MMsINC code: MMs02364918

Type: Neutral
Formula: C₈H₁₂N₂O₃S

SMILES:

S(Oc1cc(N)ccc1)(=O)(=O)N(C)C

InChI:

InChI=1/C8H12N2O3S/c1-10(2)14(11,12)13-8-5-3-4-7(9)6-8/h3-6H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4183 kcal/mol

Physical Properties
Molecular Weight: 216.261 g/mol	logS: -1.1521	SlogP: 0.454	Reactive groups: 0

Topological Properties
Globularity: 0.126556	Sterimol/B1: 2.41924	Sterimol/B2: 3.60737	Sterimol/B3: 4.20698
Sterimol/B4: 4.96932	Sterimol/L: 10.972

Surface and Volume Properties
Accessible surface: 385.041	Positive charged surface: 253.406	Negative charged surface: 131.636	Volume: 186.75
Hydrophobic surface: 255.831	Hydrophilic surface: 129.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.