MMsINC Database Search


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MMsINC code: MMs00210748

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2cccnc2)ccc1C

InChI:

InChI=1/C15H16ClN3O3S/c1-11-5-6-13(8-14(11)16)19(23(2,21)22)10-15(20)18-12-4-3-7-17-9-12/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5372 kcal/mol

Physical Properties
Molecular Weight: 353.83 g/mol	logS: -2.93149	SlogP: 2.44812	Reactive groups: 0

Topological Properties
Globularity: 0.145339	Sterimol/B1: 2.29409	Sterimol/B2: 3.90945	Sterimol/B3: 4.58002
Sterimol/B4: 9.05984	Sterimol/L: 15.1707

Surface and Volume Properties
Accessible surface: 567.97	Positive charged surface: 324.083	Negative charged surface: 243.888	Volume: 306.375
Hydrophobic surface: 463.147	Hydrophilic surface: 104.823

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.