MMsINC Database Search


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MMsINC code: MMs01438886

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂S₂

SMILES:

Clc1cc2nc(sc2cc1)SCC(=O)N1CCN(CC1)C(=O)C

InChI:

InChI=1/C15H16ClN3O2S2/c1-10(20)18-4-6-19(7-5-18)14(21)9-22-15-17-12-8-11(16)2-3-13(12)23-15/h2-3,8H,4-7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8162 kcal/mol

Physical Properties
Molecular Weight: 369.897 g/mol	logS: -4.71678	SlogP: 2.7325	Reactive groups: 0

Topological Properties
Globularity: 0.0173204	Sterimol/B1: 2.80949	Sterimol/B2: 3.38671	Sterimol/B3: 3.5692
Sterimol/B4: 5.29228	Sterimol/L: 20.2122

Surface and Volume Properties
Accessible surface: 590.578	Positive charged surface: 312.784	Negative charged surface: 277.795	Volume: 314.875
Hydrophobic surface: 447.634	Hydrophilic surface: 142.944

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.