MMsINC Database Search


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MMsINC code: MMs02778911

Type: Neutral
Formula: C₂₀H₁₄ClNO₃S₂

SMILES:

Clc1ccc(cc1)C(Oc1cc(ccc1)\C=C/1\SC(=S)N(CC=C)C\1=O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.205 kcal/mol

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

Topological Properties
Globularity: 0.0458074	Sterimol/B1: 2.59963	Sterimol/B2: 3.20005	Sterimol/B3: 4.17788
Sterimol/B4: 9.35541	Sterimol/L: 17.8444

Surface and Volume Properties
Accessible surface: 653.085	Positive charged surface: 282.114	Negative charged surface: 370.971	Volume: 362.625
Hydrophobic surface: 458.093	Hydrophilic surface: 194.992

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.