MMsINC Database Search


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MMsINC code: MMs02305742

Type: Neutral
Formula: C₈H₁₁NO₃S

SMILES:

S(O)(=O)(=O)c1cc(NCC)ccc1

InChI:

InChI=1/C8H11NO3S/c1-2-9-7-4-3-5-8(6-7)13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3651 kcal/mol

Physical Properties
Molecular Weight: 201.246 g/mol	logS: -1.55862	SlogP: 0.7994	Reactive groups: 0

Topological Properties
Globularity: 0.0365707	Sterimol/B1: 2.77945	Sterimol/B2: 2.8452	Sterimol/B3: 3.11803
Sterimol/B4: 5.48996	Sterimol/L: 12.7499

Surface and Volume Properties
Accessible surface: 389.516	Positive charged surface: 213.881	Negative charged surface: 175.635	Volume: 174.875
Hydrophobic surface: 225.171	Hydrophilic surface: 164.345

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02305743
NCID-ZINC01669691