MMsINC Database Search


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MMsINC code: MMs01747251

Type: Neutral
Formula: C₁₅H₁₃ClN₄S

SMILES:

Clc1cc(ccc1)CSc1nnc(n1C)-c1ncccc1

InChI:

InChI=1/C15H13ClN4S/c1-20-14(13-7-2-3-8-17-13)18-19-15(20)21-10-11-5-4-6-12(16)9-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6082 kcal/mol

Physical Properties
Molecular Weight: 316.816 g/mol	logS: -5.39904	SlogP: 4.4484	Reactive groups: 0

Topological Properties
Globularity: 0.0420654	Sterimol/B1: 1.98979	Sterimol/B2: 3.636	Sterimol/B3: 4.72439
Sterimol/B4: 5.84646	Sterimol/L: 18.1389

Surface and Volume Properties
Accessible surface: 551.177	Positive charged surface: 305.959	Negative charged surface: 245.217	Volume: 285.25
Hydrophobic surface: 468.41	Hydrophilic surface: 82.767

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.