MMsINC Database Search


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MMsINC code: MMs00646296

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₃S

SMILES:

Clc1cc(NC(=S)NC(=O)CCN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.545 kcal/mol

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

Topological Properties
Globularity: 0.028047	Sterimol/B1: 2.21739	Sterimol/B2: 3.82574	Sterimol/B3: 4.43918
Sterimol/B4: 4.62477	Sterimol/L: 20.5011

Surface and Volume Properties
Accessible surface: 629.645	Positive charged surface: 306.848	Negative charged surface: 322.797	Volume: 330.375
Hydrophobic surface: 441.316	Hydrophilic surface: 188.329

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.