MMsINC Database Search


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MMsINC code: MMs00986736

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1c2ncccc2ccc1)C

InChI:

InChI=1/C19H18ClN3O3S/c1-23(13-18(24)22-12-14-7-9-16(20)10-8-14)27(25,26)17-6-2-4-15-5-3-11-21-19(15)17/h2-11H,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1592 kcal/mol

Physical Properties
Molecular Weight: 403.89 g/mol	logS: -4.56174	SlogP: 3.0915	Reactive groups: 0

Topological Properties
Globularity: 0.0568802	Sterimol/B1: 2.09541	Sterimol/B2: 4.05616	Sterimol/B3: 4.17334
Sterimol/B4: 7.79632	Sterimol/L: 19.17

Surface and Volume Properties
Accessible surface: 637.543	Positive charged surface: 348.858	Negative charged surface: 283.543	Volume: 356.5
Hydrophobic surface: 533.846	Hydrophilic surface: 103.697

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.