MMsINC Database Search


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MMsINC code: MMs02914042

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1ccc(N2CCN(S(=O)(=O)c3c4ncccc4ccc3)CC2)cc1

InChI:

InChI=1/C19H18ClN3O2S/c20-16-6-8-17(9-7-16)22-11-13-23(14-12-22)26(24,25)18-5-1-3-15-4-2-10-21-19(15)18/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.565 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -4.49186	SlogP: 3.3991	Reactive groups: 0

Topological Properties
Globularity: 0.0628423	Sterimol/B1: 2.47799	Sterimol/B2: 3.13626	Sterimol/B3: 4.61084
Sterimol/B4: 7.16339	Sterimol/L: 18.0369

Surface and Volume Properties
Accessible surface: 594.53	Positive charged surface: 320.786	Negative charged surface: 268.209	Volume: 340.75
Hydrophobic surface: 525.369	Hydrophilic surface: 69.161

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.