MMsINC Database Search


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MMsINC code: MMs01338220

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2ncnc3c2cccc3)ccc1OC

InChI:

InChI=1/C17H14ClN3O2S/c1-23-15-7-6-11(8-13(15)18)21-16(22)9-24-17-12-4-2-3-5-14(12)19-10-20-17/h2-8,10H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3134 kcal/mol

Physical Properties
Molecular Weight: 359.837 g/mol	logS: -6.24818	SlogP: 4.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0118098	Sterimol/B1: 2.53691	Sterimol/B2: 3.06433	Sterimol/B3: 3.64215
Sterimol/B4: 6.62431	Sterimol/L: 19.2232

Surface and Volume Properties
Accessible surface: 601.076	Positive charged surface: 354.303	Negative charged surface: 241.37	Volume: 315.125
Hydrophobic surface: 456.698	Hydrophilic surface: 144.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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.