MMsINC Database Search


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MMsINC code: MMs02154474

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)c2c3c([nH]cc3)ccc2)cc1

InChI:

InChI=1/C18H18ClN3O2S/c19-14-4-6-15(7-5-14)25(23,24)22-12-10-21(11-13-22)18-3-1-2-17-16(18)8-9-20-17/h1-9,20H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.295 kcal/mol

Physical Properties
Molecular Weight: 375.88 g/mol	logS: -4.19322	SlogP: 3.3322	Reactive groups: 0

Topological Properties
Globularity: 0.0832147	Sterimol/B1: 2.48781	Sterimol/B2: 3.61386	Sterimol/B3: 3.70208
Sterimol/B4: 7.13631	Sterimol/L: 17.6651

Surface and Volume Properties
Accessible surface: 593.972	Positive charged surface: 310.153	Negative charged surface: 279.924	Volume: 334.375
Hydrophobic surface: 477.611	Hydrophilic surface: 116.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.