MMsINC Database Search


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MMsINC code: MMs00972034

Type: Neutral
Formula: C₂₀H₁₄ClNO₃S

SMILES:

Clc1ccccc1CNC(=O)c1sc-2c(c1)C(Oc1c-2cc(cc1)C)=O

InChI:

InChI=1/C20H14ClNO3S/c1-11-6-7-16-13(8-11)18-14(20(24)25-16)9-17(26-18)19(23)22-10-12-4-2-3-5-15(12)21/h2-9H,10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3918 kcal/mol

Physical Properties
Molecular Weight: 383.855 g/mol	logS: -7.58927	SlogP: 5.10592	Reactive groups: 0

Topological Properties
Globularity: 0.0360994	Sterimol/B1: 1.969	Sterimol/B2: 3.72423	Sterimol/B3: 4.55445
Sterimol/B4: 9.12404	Sterimol/L: 16.5842

Surface and Volume Properties
Accessible surface: 613.885	Positive charged surface: 281.864	Negative charged surface: 332.021	Volume: 336.125
Hydrophobic surface: 505.569	Hydrophilic surface: 108.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.