MMsINC Database Search


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MMsINC code: MMs01453796

Type: Neutral
Formula: C₁₅H₁₉ClN₆O₂S

SMILES:

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

InChI:

InChI=1/C15H19ClN6O2S/c1-9(2)7-18-14(24)19-12(23)8-25-15-21-20-13(22(15)17)10-4-3-5-11(16)6-10/h3-6,9H,7-8,17H2,1-2H3,(H2,18,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5551 kcal/mol

Physical Properties
Molecular Weight: 382.876 g/mol	logS: -6.13825	SlogP: 1.8862	Reactive groups: 0

Topological Properties
Globularity: 0.00817989	Sterimol/B1: 2.4694	Sterimol/B2: 3.53332	Sterimol/B3: 3.78506
Sterimol/B4: 4.54732	Sterimol/L: 22.4301

Surface and Volume Properties
Accessible surface: 653.386	Positive charged surface: 360.633	Negative charged surface: 292.753	Volume: 334.25
Hydrophobic surface: 390.28	Hydrophilic surface: 263.106

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.