MMsINC Database Search


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MMsINC code: MMs00132763

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2nc(ccn2)C)c(OC)cc1

InChI:

InChI=1/C14H14ClN3O2S/c1-9-5-6-16-14(17-9)21-8-13(19)18-11-7-10(15)3-4-12(11)20-2/h3-7H,8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6181 kcal/mol

Physical Properties
Molecular Weight: 323.804 g/mol	logS: -5.00537	SlogP: 3.17782	Reactive groups: 0

Topological Properties
Globularity: 0.015923	Sterimol/B1: 2.30994	Sterimol/B2: 3.35987	Sterimol/B3: 5.23272
Sterimol/B4: 5.92595	Sterimol/L: 17.2757

Surface and Volume Properties
Accessible surface: 573.57	Positive charged surface: 348.908	Negative charged surface: 224.663	Volume: 282.625
Hydrophobic surface: 465.223	Hydrophilic surface: 108.347

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.