MMsINC Database Search


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MMsINC code: MMs01489884

Type: Neutral
Formula: C₁₆H₂₀ClN₅O₂S

SMILES:

Clc1ccc(cc1)-c1nnc(SC(C(=O)NC(=O)NCC)C)n1CC

InChI:

InChI=1/C16H20ClN5O2S/c1-4-18-15(24)19-14(23)10(3)25-16-21-20-13(22(16)5-2)11-6-8-12(17)9-7-11/h6-10H,4-5H2,1-3H3,(H2,18,19,23,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9924 kcal/mol

Physical Properties
Molecular Weight: 381.888 g/mol	logS: -6.30321	SlogP: 3.2111	Reactive groups: 0

Topological Properties
Globularity: 0.0237605	Sterimol/B1: 2.41151	Sterimol/B2: 3.84011	Sterimol/B3: 4.3516
Sterimol/B4: 5.90956	Sterimol/L: 22.3633

Surface and Volume Properties
Accessible surface: 635.564	Positive charged surface: 359.808	Negative charged surface: 275.756	Volume: 341.875
Hydrophobic surface: 425.531	Hydrophilic surface: 210.033

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.