MMsINC Database Search


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MMsINC code: MMs01984804

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3c4ncccc4ccc3)CC2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.14 kcal/mol

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

Topological Properties
Globularity: 0.233062	Sterimol/B1: 2.40995	Sterimol/B2: 4.89855	Sterimol/B3: 6.09582
Sterimol/B4: 6.47538	Sterimol/L: 13.2002

Surface and Volume Properties
Accessible surface: 572.748	Positive charged surface: 302.391	Negative charged surface: 265.918	Volume: 341.625
Hydrophobic surface: 504.477	Hydrophilic surface: 68.271

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.