MMsINC Database Search


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MMsINC code: MMs00646292

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₃S

SMILES:

Clc1ccccc1NC(=S)NC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H14ClN3O3S/c19-13-7-3-4-8-14(13)20-18(26)21-15(23)9-10-22-16(24)11-5-1-2-6-12(11)17(22)25/h1-8H,9-10H2,(H2,20,21,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.666 kcal/mol

Physical Properties
Molecular Weight: 387.847 g/mol	logS: -6.01086	SlogP: 2.8393	Reactive groups: 0

Topological Properties
Globularity: 0.0283424	Sterimol/B1: 2.22987	Sterimol/B2: 3.81906	Sterimol/B3: 4.44015
Sterimol/B4: 5.09938	Sterimol/L: 20.2795

Surface and Volume Properties
Accessible surface: 623.747	Positive charged surface: 307.767	Negative charged surface: 315.981	Volume: 328.75
Hydrophobic surface: 441.248	Hydrophilic surface: 182.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.