MMsINC Database Search


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MMsINC code: MMs03592498

Type: Neutral
Formula: C₂₀H₁₄ClNO₃S₂

SMILES:

Clc1ccccc1C(Oc1ccc(cc1)\C=C\1/SC(=S)N(CC=C)C/1=O)=O

InChI:

InChI=1/C20H14ClNO3S2/c1-2-11-22-18(23)17(27-20(22)26)12-13-7-9-14(10-8-13)25-19(24)15-5-3-4-6-16(15)21/h2-10,12H,1,11H2/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.08 kcal/mol

Physical Properties
Molecular Weight: 415.921 g/mol	logS: -7.58253	SlogP: 4.9464	Reactive groups: 0

Topological Properties
Globularity: 0.0332825	Sterimol/B1: 2.16167	Sterimol/B2: 3.40186	Sterimol/B3: 3.79142
Sterimol/B4: 8.12965	Sterimol/L: 19.6606

Surface and Volume Properties
Accessible surface: 652.482	Positive charged surface: 289.968	Negative charged surface: 362.515	Volume: 361.5
Hydrophobic surface: 450.321	Hydrophilic surface: 202.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.