MMsINC Database Search


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MMsINC code: MMs01453791

Type: Neutral
Formula: C₁₃H₁₅ClN₆O₂S

SMILES:

Clc1cc(ccc1)-c1nnc(SCC(=O)NC(=O)NCC)n1N

InChI:

InChI=1/C13H15ClN6O2S/c1-2-16-12(22)17-10(21)7-23-13-19-18-11(20(13)15)8-4-3-5-9(14)6-8/h3-6H,2,7,15H2,1H3,(H2,16,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3111 kcal/mol

Physical Properties
Molecular Weight: 354.822 g/mol	logS: -5.73471	SlogP: 1.2501	Reactive groups: 0

Topological Properties
Globularity: 0.0055156	Sterimol/B1: 2.44868	Sterimol/B2: 2.59482	Sterimol/B3: 3.38541
Sterimol/B4: 4.92212	Sterimol/L: 21.2731

Surface and Volume Properties
Accessible surface: 608.592	Positive charged surface: 329.071	Negative charged surface: 279.521	Volume: 302
Hydrophobic surface: 355.529	Hydrophilic surface: 253.063

Pharmacophoric Properties
Hydrogen bond donors: 3	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.