MMsINC Database Search


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MMsINC code: MMs03123451

Type: Neutral
Formula: C₁₈H₁₄ClNO₅S

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=C\1/SC(=O)N(C(C(OC)=O)C)C/1=O

InChI:

InChI=1/C18H14ClNO5S/c1-10(17(22)24-2)20-16(21)15(26-18(20)23)9-13-7-8-14(25-13)11-3-5-12(19)6-4-11/h3-10H,1-2H3/b15-9+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6061 kcal/mol

Physical Properties
Molecular Weight: 391.831 g/mol	logS: -6.60109	SlogP: 4.1978	Reactive groups: 0

Topological Properties
Globularity: 0.0784051	Sterimol/B1: 2.21222	Sterimol/B2: 5.86674	Sterimol/B3: 6.02422
Sterimol/B4: 6.75147	Sterimol/L: 15.5447

Surface and Volume Properties
Accessible surface: 607.449	Positive charged surface: 301.624	Negative charged surface: 305.825	Volume: 333.875
Hydrophobic surface: 470.446	Hydrophilic surface: 137.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.