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MMsINC code: MMs03804668

Type: Ionized
Formula: C₁₂H₁₇N₂O₃S₂-

SMILES:

S(S(=O)(=O)[O-])C/C(=N/CCCCc1ccccc1)/N

InChI:

InChI=1/C12H18N2O3S2/c13-12(10-18-19(15,16)17)14-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,13,14)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.7934 kcal/mol

Physical Properties
Molecular Weight: 301.411 g/mol	logS: -3.7061	SlogP: 1.55987	Reactive groups: 0

Topological Properties
Globularity: 0.0502235	Sterimol/B1: 2.84445	Sterimol/B2: 3.32277	Sterimol/B3: 3.94766
Sterimol/B4: 4.46624	Sterimol/L: 18.3727

Surface and Volume Properties
Accessible surface: 541.032	Positive charged surface: 288.378	Negative charged surface: 252.654	Volume: 267.375
Hydrophobic surface: 348.453	Hydrophilic surface: 192.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs03804667
PUBCHEM-ZINC06574978