MMsINC Database Search


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MMsINC code: MMs01552234

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₃S

SMILES:

Clc1ncccc1NC(=O)CN1S(=O)(=O)c2c3c(cccc13)ccc2

InChI:

InChI=1/C17H12ClN3O3S/c18-17-12(6-3-9-19-17)20-15(22)10-21-13-7-1-4-11-5-2-8-14(16(11)13)25(21,23)24/h1-9H,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.098 kcal/mol

Physical Properties
Molecular Weight: 373.82 g/mol	logS: -5.13852	SlogP: 3.0356	Reactive groups: 0

Topological Properties
Globularity: 0.130284	Sterimol/B1: 2.54151	Sterimol/B2: 3.99053	Sterimol/B3: 4.36455
Sterimol/B4: 7.25865	Sterimol/L: 15.6692

Surface and Volume Properties
Accessible surface: 562.162	Positive charged surface: 262.786	Negative charged surface: 288.305	Volume: 306.375
Hydrophobic surface: 443.082	Hydrophilic surface: 119.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.