MMsINC Database Search


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MMsINC code: MMs00522662

Type: Neutral
Formula: C₁₃H₁₃NO₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SC1CCOC1=O

InChI:

InChI=1/C13H13NO3S2/c1-2-16-8-3-4-9-11(7-8)19-13(14-9)18-10-5-6-17-12(10)15/h3-4,7,10H,2,5-6H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2348 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -4.8295	SlogP: 3.1026	Reactive groups: 0

Topological Properties
Globularity: 0.0212779	Sterimol/B1: 3.05734	Sterimol/B2: 3.06096	Sterimol/B3: 3.11651
Sterimol/B4: 5.25637	Sterimol/L: 17.0808

Surface and Volume Properties
Accessible surface: 505.657	Positive charged surface: 303.101	Negative charged surface: 202.556	Volume: 257.375
Hydrophobic surface: 373.282	Hydrophilic surface: 132.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.