MMsINC Database Search


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MMsINC code: MMs00609917

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₂S

SMILES:

Clc1cc(C(=O)NC(=S)Nc2ncccc2C)c(OC)cc1

InChI:

InChI=1/C15H14ClN3O2S/c1-9-4-3-7-17-13(9)18-15(22)19-14(20)11-8-10(16)5-6-12(11)21-2/h3-8H,1-2H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.35 kcal/mol

Physical Properties
Molecular Weight: 335.815 g/mol	logS: -4.81662	SlogP: 3.17882	Reactive groups: 0

Topological Properties
Globularity: 0.00487175	Sterimol/B1: 2.37422	Sterimol/B2: 2.51248	Sterimol/B3: 4.15001
Sterimol/B4: 7.00449	Sterimol/L: 15.692

Surface and Volume Properties
Accessible surface: 560.228	Positive charged surface: 320.966	Negative charged surface: 239.263	Volume: 294.25
Hydrophobic surface: 452.018	Hydrophilic surface: 108.21

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.