MMsINC Database Search


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MMsINC code: MMs00332003

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₄S

SMILES:

Clc1cc2nc(SCC(=O)Nc3cc4OCOc4cc3C(=O)C)[nH]c2cc1

InChI:

InChI=1/C18H14ClN3O4S/c1-9(23)11-5-15-16(26-8-25-15)6-13(11)20-17(24)7-27-18-21-12-3-2-10(19)4-14(12)22-18/h2-6H,7-8H2,1H3,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9923 kcal/mol

Physical Properties
Molecular Weight: 403.846 g/mol	logS: -6.42581	SlogP: 3.8784	Reactive groups: 0

Topological Properties
Globularity: 0.0170696	Sterimol/B1: 2.2377	Sterimol/B2: 2.29763	Sterimol/B3: 3.83808
Sterimol/B4: 8.0005	Sterimol/L: 19.3983

Surface and Volume Properties
Accessible surface: 636.474	Positive charged surface: 348.387	Negative charged surface: 288.087	Volume: 336.25
Hydrophobic surface: 428.211	Hydrophilic surface: 208.263

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.