MMsINC Database Search


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MMsINC code: MMs01467784

Type: Neutral
Formula: C₁₆H₂₀ClN₅O₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(=O)NC(=O)NC)n1CCCOC

InChI:

InChI=1/C16H20ClN5O3S/c1-18-15(24)19-13(23)10-26-16-21-20-14(22(16)8-3-9-25-2)11-4-6-12(17)7-5-11/h4-7H,3,8-10H2,1-2H3,(H2,18,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0476 kcal/mol

Physical Properties
Molecular Weight: 397.887 g/mol	logS: -5.66599	SlogP: 2.4491	Reactive groups: 0

Topological Properties
Globularity: 0.0150979	Sterimol/B1: 2.79438	Sterimol/B2: 3.09184	Sterimol/B3: 6.27494
Sterimol/B4: 6.87605	Sterimol/L: 21.0331

Surface and Volume Properties
Accessible surface: 671.705	Positive charged surface: 428.518	Negative charged surface: 243.187	Volume: 350.25
Hydrophobic surface: 483.339	Hydrophilic surface: 188.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.