MMsINC Database Search


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MMsINC code: MMs02999646

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₄S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(OC)cc2)ccc1Oc1ncccn1

InChI:

InChI=1/C17H14ClN3O4S/c1-24-13-4-6-14(7-5-13)26(22,23)21-12-3-8-16(15(18)11-12)25-17-19-9-2-10-20-17/h2-11,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9221 kcal/mol

Physical Properties
Molecular Weight: 391.835 g/mol	logS: -5.1187	SlogP: 3.7317	Reactive groups: 0

Topological Properties
Globularity: 0.101376	Sterimol/B1: 2.55308	Sterimol/B2: 3.54166	Sterimol/B3: 4.58119
Sterimol/B4: 8.3547	Sterimol/L: 15.0727

Surface and Volume Properties
Accessible surface: 588.199	Positive charged surface: 341.562	Negative charged surface: 246.636	Volume: 329.375
Hydrophobic surface: 471.655	Hydrophilic surface: 116.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.