MMsINC Database Search


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MMsINC code: MMs02384262

Type: Neutral
Formula: C₁₈H₁₄ClNO₅S

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(SC(CC(O)=O)C(O)=O)c2cc1

InChI:

InChI=1/C18H14ClNO5S/c1-25-10-3-5-13-12(7-10)17(26-15(18(23)24)8-16(21)22)11-4-2-9(19)6-14(11)20-13/h2-7,15H,8H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7599 kcal/mol

Physical Properties
Molecular Weight: 391.831 g/mol	logS: -5.49977	SlogP: 4.07	Reactive groups: 0

Topological Properties
Globularity: 0.0530506	Sterimol/B1: 3.35043	Sterimol/B2: 3.79563	Sterimol/B3: 5.19947
Sterimol/B4: 7.85763	Sterimol/L: 15.1258

Surface and Volume Properties
Accessible surface: 576.196	Positive charged surface: 306.313	Negative charged surface: 262.886	Volume: 325.75
Hydrophobic surface: 374.313	Hydrophilic surface: 201.883

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02384263
NCID-ZINC04366497