MMsINC Database Search


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MMsINC code: MMs01359081

Type: Neutral
Formula: C₁₇H₁₄ClNO₄S

SMILES:

Clc1cc2nc(SCC(=O)c3cc(OC)ccc3OC)oc2cc1

InChI:

InChI=1/C17H14ClNO4S/c1-21-11-4-6-15(22-2)12(8-11)14(20)9-24-17-19-13-7-10(18)3-5-16(13)23-17/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4789 kcal/mol

Physical Properties
Molecular Weight: 363.821 g/mol	logS: -6.57233	SlogP: 4.4734	Reactive groups: 0

Topological Properties
Globularity: 0.00597499	Sterimol/B1: 2.3751	Sterimol/B2: 2.37602	Sterimol/B3: 2.53404
Sterimol/B4: 9.2827	Sterimol/L: 18.0847

Surface and Volume Properties
Accessible surface: 610.767	Positive charged surface: 353.898	Negative charged surface: 256.869	Volume: 314.75
Hydrophobic surface: 485.579	Hydrophilic surface: 125.188

Pharmacophoric Properties
Hydrogen bond donors: 0	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.